N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide

C20H21N3O2 — CID 18105244

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C)c(C(=O)CCC(=O)NCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H21N3O2/c1-13-7-8-14(2)15(11-13)18(24)9-10-20(25)21-12-19-22-16-5-3-4-6-17(16)23-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyMNERLPJHPPNRIV-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.46
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide

N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide (PubChem CID 18105244) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
PubChem CID18105244
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C)c(C(=O)CCC(=O)NCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H21N3O2/c1-13-7-8-14(2)15(11-13)18(24)9-10-20(25)21-12-19-22-16-5-3-4-6-17(16)23-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyMNERLPJHPPNRIV-UHFFFAOYSA-N
XLogP3.46
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
N-(1H-benzimidazol-2-ylmethyl)-2-chloro-4-methylbenzamide
CID 106509697
N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 18105229
N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide
CID 118554955
N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-methylsulfanylbenzamide
CID 134018137
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158
4,4,4-trifluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]butanamide
CID 91832737
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
3-(1H-benzimidazol-2-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 17473012
N-(1H-benzimidazol-2-ylmethyl)-2-(2-methylphenyl)sulfanylacetamide
CID 51143918
4-(2,5-dimethylphenyl)-4-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butanamide
CID 55842691
N-(1H-benzimidazol-2-ylmethyl)-3-fluoro-4-methylbenzamide
CID 18105208

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide (CID 18105244) is N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide is Cc1ccc(C)c(C(=O)CCC(=O)NCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide?
The InChIKey is MNERLPJHPPNRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-13-7-8-14(2)15(11-13)18(24)9-10-20(25)21-12-19-22-16-5-3-4-6-17(16)23-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide?
N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide has a molecular weight of 335.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 18105244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).