1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
TL;DR: 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine (CAS 117348-70-6) is a chemical compound with molecular formula C21H25N5O3 and molecular weight 395.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[4-[(3-butyl-2,6-dioxo-1-prop-2-enyl-7H-purin-8-yl)methyl]phenyl]acetamide
Also Known As: Allyl Bromoridane, N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YLMETHYL)PHENYL]ACETAMIDE, 1m51, 1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE, J2.025.857H
| Molecular Formula | C21H25N5O3 |
|---|---|
| Molecular Weight | 395.20 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 98.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 395.19574 |
| Heavy Atoms | 29 |
| Complexity | 632.0 |
Chemical Identifiers
| CAS Number | 117348-70-6 |
|---|---|
| SMILES | CCCCN1C2=C(C(=O)N(C1=O)CC=C)NC(=N2)CC3=CC=C(C=C3)NC(=O)C |
| InChIKey | XFOWZKUTPKXWIE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine (CAS 117348-70-6), with molecular formula C21H25N5O3 and molecular weight 395.20 g/mol. IUPAC: N-[4-[(3-butyl-2,6-dioxo-1-prop-2-enyl-7H-purin-8-yl)methyl]phenyl]acetamide.
Chemical Property Profile of 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
Property Insights of 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine. The TPSA of 98.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine. Following Lipinski's Rule of Five, 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine?
The CAS number of 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine is 117348-70-6.
What is the molecular formula of 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine?
The molecular formula of 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine is C21H25N5O3.
What is the molecular weight of 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine?
The molecular weight of 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine is 395.20 g/mol.
Where can I buy 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine?
You can request a quote for 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine?
Yes, KEHONG BIO provides custom synthesis services for 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.