2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile

C25H24Cl2IN5 — CID 159223895

IUPAC2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile
SMILESCc1c(I)ccc(C#N)c1Cl.Cc1c(NC2CCCC(n3ccnc3)C2)ccc(C#N)c1Cl
InChIInChI=1S/C17H19ClN4.C8H5ClIN/c1-12-16(6-5-13(10-19)17(12)18)21-14-3-2-4-15(9-14)22-8-7-20-11-22;1-5-7(10)3-2-6(4-11)8(5)9/h5-8,11,14-15,21H,2-4,9H2,1H3;2-3H,1H3
InChIKeyKSAQIXPYSZBDGV-UHFFFAOYSA-N
MW592.31 g/mol
LogP7.44
Rot. Bonds3

About 2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile

2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile (PubChem CID 159223895) has the molecular formula C25H24Cl2IN5 and a molecular weight of 592.31 g/mol. Its IUPAC name is 2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile
PubChem CID159223895
Molecular FormulaC25H24Cl2IN5
Molecular Weight592.31 g/mol
Exact Mass591.05
IUPAC Name2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile
SMILESCc1c(I)ccc(C#N)c1Cl.Cc1c(NC2CCCC(n3ccnc3)C2)ccc(C#N)c1Cl
InChIInChI=1S/C17H19ClN4.C8H5ClIN/c1-12-16(6-5-13(10-19)17(12)18)21-14-3-2-4-15(9-14)22-8-7-20-11-22;1-5-7(10)3-2-6(4-11)8(5)9/h5-8,11,14-15,21H,2-4,9H2,1H3;2-3H,1H3
InChIKeyKSAQIXPYSZBDGV-UHFFFAOYSA-N
XLogP7.44
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.31
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile
CID 126752672
2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile
CID 126752630
3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile
CID 65472772
2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile
CID 78105364
2-(4-imidazol-1-ylpiperidin-1-yl)pyridine-3-carbonitrile
CID 133279853
2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]pyridine-4-carbonitrile
CID 65472964
2-chloro-4-cyclohexyloxy-3-methylbenzonitrile
CID 166111908
4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile
CID 114123220
2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile
CID 91800723
4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 170646204
2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile
CID 65089574
2-[(3-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107447813

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile (CID 159223895) is 2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile is Cc1c(I)ccc(C#N)c1Cl.Cc1c(NC2CCCC(n3ccnc3)C2)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile?
The InChIKey is KSAQIXPYSZBDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4.C8H5ClIN/c1-12-16(6-5-13(10-19)17(12)18)21-14-3-2-4-15(9-14)22-8-7-20-11-22;1-5-7(10)3-2-6(4-11)8(5)9/h5-8,11,14-15,21H,2-4,9H2,1H3;2-3H,1H3.
What are the key properties of 2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile?
2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile has a molecular weight of 592.31 g/mol, XLogP of 7.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-imidazol-1-ylcyclohexyl)amino]-3-methylbenzonitrile;2-chloro-4-iodo-3-methylbenzonitrile is sourced from PubChem (CID 159223895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).