N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide

C25H31N3O — CID 129426869

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCCc1ccc(-n2c(C)nc3cc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)ccc32)cc1
InChIInChI=1S/C25H31N3O/c1-5-19-9-12-21(13-10-19)28-18(4)26-23-15-20(11-14-24(23)28)25(29)27-22-8-6-7-16(2)17(22)3/h9-17,22H,5-8H2,1-4H3,(H,27,29)/t16-,17+,22+/m0/s1
InChIKeyULGOZIQDWZRVDR-GSHUGGBRSA-N
MW389.54 g/mol
LogP5.45
Rot. Bonds4

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide (PubChem CID 129426869) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide
PubChem CID129426869
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCCc1ccc(-n2c(C)nc3cc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)ccc32)cc1
InChIInChI=1S/C25H31N3O/c1-5-19-9-12-21(13-10-19)28-18(4)26-23-15-20(11-14-24(23)28)25(29)27-22-8-6-7-16(2)17(22)3/h9-17,22H,5-8H2,1-4H3,(H,27,29)/t16-,17+,22+/m0/s1
InChIKeyULGOZIQDWZRVDR-GSHUGGBRSA-N
XLogP5.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide (CID 129426869) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide is CCc1ccc(-n2c(C)nc3cc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)ccc32)cc1.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide?
The InChIKey is ULGOZIQDWZRVDR-GSHUGGBRSA-N. The full InChI is InChI=1S/C25H31N3O/c1-5-19-9-12-21(13-10-19)28-18(4)26-23-15-20(11-14-24(23)28)25(29)27-22-8-6-7-16(2)17(22)3/h9-17,22H,5-8H2,1-4H3,(H,27,29)/t16-,17+,22+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide has a molecular weight of 389.54 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-(4-ethylphenyl)-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 129426869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).