4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile

C20H19ClN4 — CID 141033992

IUPAC4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CCNCc2ccccc2Cl)cc1
InChIInChI=1S/C20H19ClN4/c21-20-4-2-1-3-18(20)12-23-10-9-19-13-24-15-25(19)14-17-7-5-16(11-22)6-8-17/h1-8,13,15,23H,9-10,12,14H2
InChIKeyBGQGBTVVCVJOCK-UHFFFAOYSA-N
MW350.85 g/mol
LogP3.79
Rot. Bonds7

About 4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 141033992) has the molecular formula C20H19ClN4 and a molecular weight of 350.85 g/mol. Its IUPAC name is 4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID141033992
Molecular FormulaC20H19ClN4
Molecular Weight350.85 g/mol
Exact Mass350.13
IUPAC Name4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CCNCc2ccccc2Cl)cc1
InChIInChI=1S/C20H19ClN4/c21-20-4-2-1-3-18(20)12-23-10-9-19-13-24-15-25(19)14-17-7-5-16(11-22)6-8-17/h1-8,13,15,23H,9-10,12,14H2
InChIKeyBGQGBTVVCVJOCK-UHFFFAOYSA-N
XLogP3.79
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-N-[(3-ethylimidazol-4-yl)methyl]methanamine
CID 66118854
3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 141033978
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426
4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide
CID 70230844
4-[[5-[[[(3S)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11048052
4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048930
4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
CID 22254300
4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 90951320
ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate
CID 139942676
5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid
CID 70274484
4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 11004204

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile (CID 141033992) is 4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CCNCc2ccccc2Cl)cc1.
What is the InChIKey of 4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is BGQGBTVVCVJOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4/c21-20-4-2-1-3-18(20)12-23-10-9-19-13-24-15-25(19)14-17-7-5-16(11-22)6-8-17/h1-8,13,15,23H,9-10,12,14H2.
What are the key properties of 4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 350.85 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 141033992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).