4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

C25H21ClN4O — CID 18690682

IUPAC4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CNc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H20N4O.ClH/c26-14-19-6-8-20(9-7-19)17-29-18-27-15-24(29)16-28-23-12-10-22(11-13-23)25(30)21-4-2-1-3-5-21;/h1-13,15,18,28H,16-17H2;1H
InChIKeyOLRULWVLCYZZGW-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.07
Rot. Bonds7

About 4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 18690682) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is 4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID18690682
Molecular FormulaC25H21ClN4O
Molecular Weight428.92 g/mol
Exact Mass428.14
IUPAC Name4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CNc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H20N4O.ClH/c26-14-19-6-8-20(9-7-19)17-29-18-27-15-24(29)16-28-23-12-10-22(11-13-23)25(30)21-4-2-1-3-5-21;/h1-13,15,18,28H,16-17H2;1H
InChIKeyOLRULWVLCYZZGW-UHFFFAOYSA-N
XLogP5.07
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-(1H-imidazol-1-yl)propyl)-3-(4-acetylphenyl)thiourea
CID 4389874
4-{5-[(4-Benzoyl-phenylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9952441
[4-(1H-imidazol-1-yl)phenyl](phenyl)methanone
CID 1222494
4-{5-[(2-Oxo-3-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9889827
4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10182213
4-{5-[(1-Benzoyl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 11025461
4-(5-{[1-(Naphthalene-1-carbonyl)-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
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CID 14664367
4-Imidazol-1-yl-N-(4-phenyl-piperazin-2-ylmethyl)-benzamide
CID 14998848
N-(4-Cyano-3-naphthalen-1-yl-phenyl)-N-(3-methyl-3H-imidazol-4-ylmethyl)-benzamide
CID 44278240
4-{5-[(3-Oxo-2-phenyl-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 44377803
US9290457, Example 1.52
CID 124081332

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (CID 18690682) is 4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cn2cncc2CNc2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is OLRULWVLCYZZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O.ClH/c26-14-19-6-8-20(9-7-19)17-29-18-27-15-24(29)16-28-23-12-10-22(11-13-23)25(30)21-4-2-1-3-5-21;/h1-13,15,18,28H,16-17H2;1H.
What are the key properties of 4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 428.92 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-benzoylanilino)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 18690682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).