3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide

C29H31N3O4 — CID 16991042

IUPAC3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide
SMILESCOc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C29H31N3O4/c1-35-26-17-16-22(19-27(26)36-2)29(34)30-18-10-4-7-15-28-31-23-13-8-9-14-24(23)32(28)20-25(33)21-11-5-3-6-12-21/h3,5-6,8-9,11-14,16-17,19H,4,7,10,15,18,20H2,1-2H3,(H,30,34)
InChIKeyKPKXKYSNZZXCKK-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.08
Rot. Bonds12

About 3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide

3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide (PubChem CID 16991042) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide
PubChem CID16991042
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide
SMILESCOc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C29H31N3O4/c1-35-26-17-16-22(19-27(26)36-2)29(34)30-18-10-4-7-15-28-31-23-13-8-9-14-24(23)32(28)20-25(33)21-11-5-3-6-12-21/h3,5-6,8-9,11-14,16-17,19H,4,7,10,15,18,20H2,1-2H3,(H,30,34)
InChIKeyKPKXKYSNZZXCKK-UHFFFAOYSA-N
XLogP5.08
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide
CID 16990908
3,4-dimethoxy-N-[5-[1-(2-methylpropyl)benzimidazol-2-yl]pentyl]benzamide
CID 16990890
3,4-dimethoxy-N-[(1-phenacylbenzimidazol-2-yl)methyl]benzamide
CID 17008517
N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
CID 16990920
3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990960
3,4-dimethoxy-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990932
3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16983788
3,4-dimethoxy-N-[5-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16990931
3,4-dimethoxy-N-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]propyl]benzamide
CID 16983900
3,4-dimethoxy-N-[3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl]benzamide
CID 7080090
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

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide (CID 16991042) is 3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide is COc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CC(=O)c2ccccc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide?
The InChIKey is KPKXKYSNZZXCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-35-26-17-16-22(19-27(26)36-2)29(34)30-18-10-4-7-15-28-31-23-13-8-9-14-24(23)32(28)20-25(33)21-11-5-3-6-12-21/h3,5-6,8-9,11-14,16-17,19H,4,7,10,15,18,20H2,1-2H3,(H,30,34).
What are the key properties of 3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide?
3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide has a molecular weight of 485.58 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide is sourced from PubChem (CID 16991042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).