1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

C27H28ClN5O — CID 143011539

IUPAC1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(NCC2CCC(Cl)CC2)c1
InChIInChI=1S/C27H28ClN5O/c28-22-9-6-19(7-10-22)16-30-23-4-1-5-24(14-23)33-18-32-25-13-21(8-11-26(25)33)27(34)31-17-20-3-2-12-29-15-20/h1-5,8,11-15,18-19,22,30H,6-7,9-10,16-17H2,(H,31,34)
InChIKeyOWDWQAOWNYOCHO-UHFFFAOYSA-N
MW474.01 g/mol
LogP5.56
Rot. Bonds7

About 1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 143011539) has the molecular formula C27H28ClN5O and a molecular weight of 474.01 g/mol. Its IUPAC name is 1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
PubChem CID143011539
Molecular FormulaC27H28ClN5O
Molecular Weight474.01 g/mol
Exact Mass473.20
IUPAC Name1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(NCC2CCC(Cl)CC2)c1
InChIInChI=1S/C27H28ClN5O/c28-22-9-6-19(7-10-22)16-30-23-4-1-5-24(14-23)33-18-32-25-13-21(8-11-26(25)33)27(34)31-17-20-3-2-12-29-15-20/h1-5,8,11-15,18-19,22,30H,6-7,9-10,16-17H2,(H,31,34)
InChIKeyOWDWQAOWNYOCHO-UHFFFAOYSA-N
XLogP5.56
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11259761
1-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11328540
1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 67012284
N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
CID 57386158
1-[4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11751247
N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide
CID 67011613
ethyl 4-[4-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenoxy]hexanoate
CID 69069769
3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)quinazoline-7-carboxamide
CID 45491897
1-phenyl-N-[(4-phenylmethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 121080191
1-[ethenyl(methyl)amino]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 143011546
1-methyl-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 72913541
1-methyl-N-(pyridin-3-ylmethyl)indazole-6-carboxamide
CID 110475596

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide (CID 143011539) is 1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide is O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(NCC2CCC(Cl)CC2)c1.
What is the InChIKey of 1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is OWDWQAOWNYOCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O/c28-22-9-6-19(7-10-22)16-30-23-4-1-5-24(14-23)33-18-32-25-13-21(8-11-26(25)33)27(34)31-17-20-3-2-12-29-15-20/h1-5,8,11-15,18-19,22,30H,6-7,9-10,16-17H2,(H,31,34).
What are the key properties of 1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 474.01 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 143011539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).