N-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide

C27H27N7O3 — CID 15989985

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)cc1OCC
InChIInChI=1S/C27H27N7O3/c1-3-36-23-14-9-18(17-24(23)37-4-2)15-16-28-27(35)19-10-12-20(13-11-19)29-25-26-31-32-33-34(26)22-8-6-5-7-21(22)30-25/h5-14,17H,3-4,15-16H2,1-2H3,(H,28,35)(H,29,30)
InChIKeyUTPVTIYLZUSFQM-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.19
Rot. Bonds10

About N-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide

N-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide (PubChem CID 15989985) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
PubChem CID15989985
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)cc1OCC
InChIInChI=1S/C27H27N7O3/c1-3-36-23-14-9-18(17-24(23)37-4-2)15-16-28-27(35)19-10-12-20(13-11-19)29-25-26-31-32-33-34(26)22-8-6-5-7-21(22)30-25/h5-14,17H,3-4,15-16H2,1-2H3,(H,28,35)(H,29,30)
InChIKeyUTPVTIYLZUSFQM-UHFFFAOYSA-N
XLogP4.19
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide (CID 15989985) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide is CCOc1ccc(CCNC(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
The InChIKey is UTPVTIYLZUSFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-3-36-23-14-9-18(17-24(23)37-4-2)15-16-28-27(35)19-10-12-20(13-11-19)29-25-26-31-32-33-34(26)22-8-6-5-7-21(22)30-25/h5-14,17H,3-4,15-16H2,1-2H3,(H,28,35)(H,29,30).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide has a molecular weight of 497.56 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide is sourced from PubChem (CID 15989985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).