N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide

C27H36N4O4 — CID 46263978

IUPACN-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide
SMILESCCCn1c(CN2CCCCCC2)nc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
InChIInChI=1S/C27H36N4O4/c1-5-12-31-22-11-10-20(17-21(22)29-25(31)18-30-13-8-6-7-9-14-30)28-27(32)19-15-23(33-2)26(35-4)24(16-19)34-3/h10-11,15-17H,5-9,12-14,18H2,1-4H3,(H,28,32)
InChIKeyIOAAGMODFQBWHJ-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.10
Rot. Bonds9

About N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide

N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide (PubChem CID 46263978) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide
PubChem CID46263978
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC NameN-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide
SMILESCCCn1c(CN2CCCCCC2)nc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
InChIInChI=1S/C27H36N4O4/c1-5-12-31-22-11-10-20(17-21(22)29-25(31)18-30-13-8-6-7-9-14-30)28-27(32)19-15-23(33-2)26(35-4)24(16-19)34-3/h10-11,15-17H,5-9,12-14,18H2,1-4H3,(H,28,32)
InChIKeyIOAAGMODFQBWHJ-UHFFFAOYSA-N
XLogP5.10
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-[2-(piperidin-1-ylmethyl)-1-propylbenzimidazol-5-yl]propanamide
CID 53207528
2-(2-methylphenoxy)-N-[2-(piperidin-1-ylmethyl)-1-propylbenzimidazol-5-yl]acetamide
CID 53207549
N-[1-butyl-2-(pyrrolidin-1-ylmethyl)benzimidazol-5-yl]propanamide
CID 53207694
2-(4-methoxyphenoxy)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazol-5-yl]acetamide
CID 17236113
N-[1-butyl-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]-2-(2-chlorophenoxy)acetamide
CID 50745132
N-(1-benzyl-2-methylbenzimidazol-5-yl)-3,4,5-trimethoxybenzamide
CID 1077765
N-[2-(azepan-1-ylmethyl)-1-ethylbenzimidazol-5-yl]pentanamide
CID 23612860
3,4-dimethoxy-N-[1-methyl-2-[(4-propanoylpiperazin-1-yl)methyl]benzimidazol-5-yl]benzamide
CID 17236037
N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-4-methoxybenzamide
CID 46263374
N-[2-(azepan-1-ylmethyl)-1-ethylbenzimidazol-5-yl]thiophene-2-carboxamide
CID 23612865
N-[1-butyl-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]-2-(3-methylphenoxy)acetamide
CID 53207619
N-[2-[(4-benzylpiperazin-1-yl)methyl]-1-propylbenzimidazol-5-yl]propanamide
CID 23611201

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide (CID 46263978) is N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide is CCCn1c(CN2CCCCCC2)nc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21.
What is the InChIKey of N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is IOAAGMODFQBWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-5-12-31-22-11-10-20(17-21(22)29-25(31)18-30-13-8-6-7-9-14-30)28-27(32)19-15-23(33-2)26(35-4)24(16-19)34-3/h10-11,15-17H,5-9,12-14,18H2,1-4H3,(H,28,32).
What are the key properties of N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide?
N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 480.61 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 46263978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).