2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide

C23H21N3O2 — CID 11187876

IUPAC2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(C(O)c2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1C
InChIInChI=1S/C23H21N3O2/c1-13-3-4-17(11-14(13)2)21(27)15-5-7-16(8-6-15)23-25-19-10-9-18(22(24)28)12-20(19)26-23/h3-12,21,27H,1-2H3,(H2,24,28)(H,25,26)
InChIKeyGSIKYEKAOCMNLO-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.03
Rot. Bonds4

About 2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide

2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11187876) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11187876
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(C(O)c2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1C
InChIInChI=1S/C23H21N3O2/c1-13-3-4-17(11-14(13)2)21(27)15-5-7-16(8-6-15)23-25-19-10-9-18(22(24)28)12-20(19)26-23/h3-12,21,27H,1-2H3,(H2,24,28)(H,25,26)
InChIKeyGSIKYEKAOCMNLO-UHFFFAOYSA-N
XLogP4.03
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 11187876) is 2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide is Cc1ccc(C(O)c2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1C.
What is the InChIKey of 2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is GSIKYEKAOCMNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-13-3-4-17(11-14(13)2)21(27)15-5-7-16(8-6-15)23-25-19-10-9-18(22(24)28)12-20(19)26-23/h3-12,21,27H,1-2H3,(H2,24,28)(H,25,26).
What are the key properties of 2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11187876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).