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

C23H21N3O2 — CID 11152936

IUPAC2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCCc1ccc(C(O)c2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1
InChIInChI=1S/C23H21N3O2/c1-2-14-3-5-15(6-4-14)21(27)16-7-9-17(10-8-16)23-25-19-12-11-18(22(24)28)13-20(19)26-23/h3-13,21,27H,2H2,1H3,(H2,24,28)(H,25,26)
InChIKeyOKRLZODNLYGSIE-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.97
Rot. Bonds5

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

2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11152936) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11152936
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCCc1ccc(C(O)c2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1
InChIInChI=1S/C23H21N3O2/c1-2-14-3-5-15(6-4-14)21(27)16-7-9-17(10-8-16)23-25-19-12-11-18(22(24)28)13-20(19)26-23/h3-13,21,27H,2H2,1H3,(H2,24,28)(H,25,26)
InChIKeyOKRLZODNLYGSIE-UHFFFAOYSA-N
XLogP3.97
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
2-(1H-1,3-benzodiazol-2-yl)benzoic acid
CID 318130
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
3-(1H-Benzimidazol-2-yl)benzoic acid
CID 749289
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
4-Amino-benzoic acid 3-(1H-naphtho[2,3-d]imidazol-2-yl)-propyl ester
CID 3147224
US11028054, Example 52
CID 135313448
US11028054, Example 46
CID 146525317
US11028054, Example 25
CID 146525397
[2-(3-aminophenyl)-1H-benzimidazol-5-yl](phenyl)methanone
CID 763432
4-[4-(5-benzoyl-1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 1026469
2-(1,3-Dihydro-benzoimidazol-2-ylidene)-1,3-diphenyl-propane-1,3-dione
CID 135406049

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 11152936) is 2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide is CCc1ccc(C(O)c2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is OKRLZODNLYGSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-2-14-3-5-15(6-4-14)21(27)16-7-9-17(10-8-16)23-25-19-12-11-18(22(24)28)13-20(19)26-23/h3-13,21,27H,2H2,1H3,(H2,24,28)(H,25,26).
What are the key properties of 2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylphenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11152936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).