1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide

C23H29N3O — CID 3614186

IUPAC1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide
SMILESCCCCCCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(C)c1
InChIInChI=1S/C23H29N3O/c1-3-4-5-6-7-8-14-24-23(27)19-12-13-22-21(16-19)25-17-26(22)20-11-9-10-18(2)15-20/h9-13,15-17H,3-8,14H2,1-2H3,(H,24,27)
InChIKeyQZYFJMWBCUVBGU-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.42
Rot. Bonds9

About 1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide

1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide (PubChem CID 3614186) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide
PubChem CID3614186
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide
SMILESCCCCCCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(C)c1
InChIInChI=1S/C23H29N3O/c1-3-4-5-6-7-8-14-24-23(27)19-12-13-22-21(16-19)25-17-26(22)20-11-9-10-18(2)15-20/h9-13,15-17H,3-8,14H2,1-2H3,(H,24,27)
InChIKeyQZYFJMWBCUVBGU-UHFFFAOYSA-N
XLogP5.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-N-propylbenzimidazole-5-carboxamide
CID 3279711
1-(3,5-dimethylphenyl)-N-propylbenzimidazole-5-carboxamide
CID 3662061
1-(3-fluorophenyl)-N-propylbenzimidazole-5-carboxamide
CID 3447663
1-(3-methylphenyl)-N-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 86268678
1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
CID 154851573
1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide
CID 11340536
N-[(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)methyl]-1-(3-methylphenyl)benzimidazole-5-carboxamide
CID 144712535
acetaldehyde;hexane;3-(5-methylbenzimidazol-1-yl)phenol
CID 176661516
3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide
CID 42748353
N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1-(3-methylphenyl)benzimidazole-5-carboxamide
CID 136553580
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
2-cyano-N-[1-(3-methylphenyl)benzimidazol-5-yl]acetamide
CID 168521648

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide?
The IUPAC name of 1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide (CID 3614186) is 1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide is CCCCCCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide?
The InChIKey is QZYFJMWBCUVBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-3-4-5-6-7-8-14-24-23(27)19-12-13-22-21(16-19)25-17-26(22)20-11-9-10-18(2)15-20/h9-13,15-17H,3-8,14H2,1-2H3,(H,24,27).
What are the key properties of 1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide?
1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide has a molecular weight of 363.51 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide is sourced from PubChem (CID 3614186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).