4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide

C26H27N3O — CID 94013681

IUPAC4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C26H27N3O/c1-3-19(2)27-26(30)22-15-13-21(14-16-22)18-29-24-12-8-7-11-23(24)28-25(29)17-20-9-5-4-6-10-20/h4-16,19H,3,17-18H2,1-2H3,(H,27,30)/t19-/m0/s1
InChIKeyZIKZHXWXHNHYML-IBGZPJMESA-N
MW397.52 g/mol
LogP5.20
Rot. Bonds7

About 4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide

4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide (PubChem CID 94013681) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide
PubChem CID94013681
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C26H27N3O/c1-3-19(2)27-26(30)22-15-13-21(14-16-22)18-29-24-12-8-7-11-23(24)28-25(29)17-20-9-5-4-6-10-20/h4-16,19H,3,17-18H2,1-2H3,(H,27,30)/t19-/m0/s1
InChIKeyZIKZHXWXHNHYML-IBGZPJMESA-N
XLogP5.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-butan-2-yl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 92869667
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CID 17032336
4-[(2-benzylbenzimidazol-1-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 42810755
4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide
CID 46324693
N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721
N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide
CID 17009321
N-[(1-benzylbenzimidazol-2-yl)methyl]-4-chlorobenzamide
CID 3820061
4-[(2-benzylsulfanylimidazo[4,5-c]pyridin-3-yl)methyl]-N-butan-2-ylbenzamide
CID 20891147
N-[(1-benzylbenzimidazol-2-yl)methyl]-4-methoxybenzamide
CID 17008696
N-[(2R)-butan-2-yl]-4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzamide
CID 92898885
N-[2-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975742
N-[1-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967343

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide?
The IUPAC name of 4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide (CID 94013681) is 4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide.
What is the SMILES notation for 4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide?
The canonical SMILES for 4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide is CC[C@H](C)NC(=O)c1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of 4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide?
The InChIKey is ZIKZHXWXHNHYML-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N3O/c1-3-19(2)27-26(30)22-15-13-21(14-16-22)18-29-24-12-8-7-11-23(24)28-25(29)17-20-9-5-4-6-10-20/h4-16,19H,3,17-18H2,1-2H3,(H,27,30)/t19-/m0/s1.
What are the key properties of 4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide?
4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide has a molecular weight of 397.52 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide is sourced from PubChem (CID 94013681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).