N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide

C22H21ClN4O — CID 13075835

IUPACN-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(-c2nc(Cl)c(CC#N)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H21ClN4O/c1-2-6-20(28)25-18-11-9-17(10-12-18)22-26-21(23)19(13-14-24)27(22)15-16-7-4-3-5-8-16/h3-5,7-12H,2,6,13,15H2,1H3,(H,25,28)
InChIKeyFLBOIHRHTJCTDL-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.06
Rot. Bonds7

About N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide

N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide (PubChem CID 13075835) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide
PubChem CID13075835
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC NameN-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(-c2nc(Cl)c(CC#N)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H21ClN4O/c1-2-6-20(28)25-18-11-9-17(10-12-18)22-26-21(23)19(13-14-24)27(22)15-16-7-4-3-5-8-16/h3-5,7-12H,2,6,13,15H2,1H3,(H,25,28)
InChIKeyFLBOIHRHTJCTDL-UHFFFAOYSA-N
XLogP5.06
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile
CID 139725996
2-[3-benzyl-5-chloro-2-(3-methoxyphenyl)imidazol-4-yl]acetonitrile
CID 15099395
2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile
CID 13075834
2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid
CID 15356437
2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid
CID 13075859
N-[4-(cyanomethyl)phenyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55520457
1-benzyl-4,5-dichloro-2-(4-methylphenyl)imidazole
CID 45112125
N-(1-benzyl-2-methylbenzimidazol-5-yl)-2-cyanoacetamide
CID 168521415
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
N-[4-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]butanamide
CID 9356285

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide?
The IUPAC name of N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide (CID 13075835) is N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide.
What is the SMILES notation for N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide?
The canonical SMILES for N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide is CCCC(=O)Nc1ccc(-c2nc(Cl)c(CC#N)n2Cc2ccccc2)cc1.
What is the InChIKey of N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide?
The InChIKey is FLBOIHRHTJCTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-2-6-20(28)25-18-11-9-17(10-12-18)22-26-21(23)19(13-14-24)27(22)15-16-7-4-3-5-8-16/h3-5,7-12H,2,6,13,15H2,1H3,(H,25,28).
What are the key properties of N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide?
N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide has a molecular weight of 392.89 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide is sourced from PubChem (CID 13075835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).