N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide

C27H34N4O4 — CID 16976965

IUPACN-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nc3ccccc3n2CCC(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C27H34N4O4/c1-34-23-12-11-20(19-24(23)35-2)27(33)28-15-13-25-29-21-9-5-6-10-22(21)31(25)18-14-26(32)30-16-7-3-4-8-17-30/h5-6,9-12,19H,3-4,7-8,13-18H2,1-2H3,(H,28,33)
InChIKeyARQBJWDFCDSHKG-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.82
Rot. Bonds9

About N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide

N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 16976965) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
PubChem CID16976965
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC NameN-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nc3ccccc3n2CCC(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C27H34N4O4/c1-34-23-12-11-20(19-24(23)35-2)27(33)28-15-13-25-29-21-9-5-6-10-22(21)31(25)18-14-26(32)30-16-7-3-4-8-17-30/h5-6,9-12,19H,3-4,7-8,13-18H2,1-2H3,(H,28,33)
InChIKeyARQBJWDFCDSHKG-UHFFFAOYSA-N
XLogP3.82
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975852
N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
CID 16991199
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 3237594
N-[2-(1-hexylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 16976831
3,4-dimethoxy-N-[2-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976863
N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
CID 16964378
3,4-dimethoxy-N-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]propyl]benzamide
CID 16983900
3,4-dimethoxy-N-[3-(1-propylbenzimidazol-2-yl)propyl]benzamide
CID 4548357
N-[3-(1-butylbenzimidazol-2-yl)propyl]-3,4-dimethoxybenzamide
CID 4688660
3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976917
3,4-dimethoxy-N-[2-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976918
N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
CID 16983608

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide (CID 16976965) is N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCc2nc3ccccc3n2CCC(=O)N2CCCCCC2)cc1OC.
What is the InChIKey of N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is ARQBJWDFCDSHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-34-23-12-11-20(19-24(23)35-2)27(33)28-15-13-25-29-21-9-5-6-10-22(21)31(25)18-14-26(32)30-16-7-3-4-8-17-30/h5-6,9-12,19H,3-4,7-8,13-18H2,1-2H3,(H,28,33).
What are the key properties of N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?
N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 478.59 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16976965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).