N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide

C28H31N3O3 — CID 16990908

IUPACN-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccccc2)cc1OC
InChIInChI=1S/C28H31N3O3/c1-33-25-17-16-22(19-26(25)34-2)28(32)29-18-10-4-7-15-27-30-23-13-8-9-14-24(23)31(27)20-21-11-5-3-6-12-21/h3,5-6,8-9,11-14,16-17,19H,4,7,10,15,18,20H2,1-2H3,(H,29,32)
InChIKeyAOPBGUXIIBKGPD-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.24
Rot. Bonds11

About N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide

N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide (PubChem CID 16990908) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide
PubChem CID16990908
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccccc2)cc1OC
InChIInChI=1S/C28H31N3O3/c1-33-25-17-16-22(19-26(25)34-2)28(32)29-18-10-4-7-15-27-30-23-13-8-9-14-24(23)31(27)20-21-11-5-3-6-12-21/h3,5-6,8-9,11-14,16-17,19H,4,7,10,15,18,20H2,1-2H3,(H,29,32)
InChIKeyAOPBGUXIIBKGPD-UHFFFAOYSA-N
XLogP5.24
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
CID 16990920
3,4-dimethoxy-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990932
3,4-dimethoxy-N-[5-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16990931
N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
CID 16983804
N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
CID 16990926
3,4-dimethoxy-N-[5-(1-phenacylbenzimidazol-2-yl)pentyl]benzamide
CID 16991042
3,4-dimethoxy-N-[5-[1-(2-methylpropyl)benzimidazol-2-yl]pentyl]benzamide
CID 16990890
N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
CID 16990919
3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990960
3,4-dimethoxy-N-[2-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976863
3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16983788
N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
CID 16991086

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide (CID 16990908) is N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccccc2)cc1OC.
What is the InChIKey of N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide?
The InChIKey is AOPBGUXIIBKGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-33-25-17-16-22(19-26(25)34-2)28(32)29-18-10-4-7-15-27-30-23-13-8-9-14-24(23)31(27)20-21-11-5-3-6-12-21/h3,5-6,8-9,11-14,16-17,19H,4,7,10,15,18,20H2,1-2H3,(H,29,32).
What are the key properties of N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide?
N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide has a molecular weight of 457.57 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16990908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).