1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

C29H26N4O2 — CID 11259761

IUPAC1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C29H26N4O2/c34-29(31-20-23-9-5-15-30-19-23)24-13-14-28-27(17-24)32-21-33(28)25-11-4-12-26(18-25)35-16-6-10-22-7-2-1-3-8-22/h1-5,7-9,11-15,17-19,21H,6,10,16,20H2,(H,31,34)
InChIKeyUOKOXPRQVUAXSM-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.36
Rot. Bonds9

About 1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 11259761) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
PubChem CID11259761
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C29H26N4O2/c34-29(31-20-23-9-5-15-30-19-23)24-13-14-28-27(17-24)32-21-33(28)25-11-4-12-26(18-25)35-16-6-10-22-7-2-1-3-8-22/h1-5,7-9,11-15,17-19,21H,6,10,16,20H2,(H,31,34)
InChIKeyUOKOXPRQVUAXSM-UHFFFAOYSA-N
XLogP5.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.36
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

1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 67012284
1-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11328540
N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide
CID 67011613
1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 143011539
1-[4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11751247
3-(2-phenoxyethoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 17199628
1-phenyl-N-[(4-phenylmethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 121080191
1-N-(3-phenylpropyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109055074
ethyl 4-[4-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenoxy]hexanoate
CID 69069769
N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
CID 57386158
1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide
CID 11340536
3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)quinazoline-7-carboxamide
CID 45491897

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide (CID 11259761) is 1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide is O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OCCCc2ccccc2)c1.
What is the InChIKey of 1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is UOKOXPRQVUAXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c34-29(31-20-23-9-5-15-30-19-23)24-13-14-28-27(17-24)32-21-33(28)25-11-4-12-26(18-25)35-16-6-10-22-7-2-1-3-8-22/h1-5,7-9,11-15,17-19,21H,6,10,16,20H2,(H,31,34).
What are the key properties of 1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 11259761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).