1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide

C24H27ClN2O2 — CID 100747004

IUPAC1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)COc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1C#N
InChIInChI=1S/C24H27ClN2O2/c1-17(2)16-29-22-11-10-19(14-18(22)15-26)27-23(28)24(12-6-3-7-13-24)20-8-4-5-9-21(20)25/h4-5,8-11,14,17H,3,6-7,12-13,16H2,1-2H3,(H,27,28)
InChIKeyJZPWRKYSHNYUHF-UHFFFAOYSA-N
MW410.95 g/mol
LogP6.09
Rot. Bonds6

About 1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide

1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide (PubChem CID 100747004) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide
PubChem CID100747004
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Name1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)COc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1C#N
InChIInChI=1S/C24H27ClN2O2/c1-17(2)16-29-22-11-10-19(14-18(22)15-26)27-23(28)24(12-6-3-7-13-24)20-8-4-5-9-21(20)25/h4-5,8-11,14,17H,3,6-7,12-13,16H2,1-2H3,(H,27,28)
InChIKeyJZPWRKYSHNYUHF-UHFFFAOYSA-N
XLogP6.09
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chlorophenyl)-N-(3-cyano-4-ethoxyphenyl)oxane-4-carboxamide
CID 100749425
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-methoxycyclohexane-1-carboxamide
CID 100756310
N-(4-butoxy-3-cyanophenyl)-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100743841
N-(3-cyano-4-propoxyphenyl)-1-phenylcyclohexane-1-carboxamide
CID 100744658
N-(4-butoxy-3-cyanophenyl)-1-(2-fluorophenyl)cyclopentane-1-carboxamide
CID 100720957
1-(2-chlorophenyl)-N-(4-methoxy-3-methylphenyl)cyclohexane-1-carboxamide
CID 100676610
N-(4-butoxy-3-cyanophenyl)-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 100722065
N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100743914
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100685136
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133203958
methyl 2-(2-methylpropoxy)-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 100718733

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide (CID 100747004) is 1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide is CC(C)COc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1C#N.
What is the InChIKey of 1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide?
The InChIKey is JZPWRKYSHNYUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2/c1-17(2)16-29-22-11-10-19(14-18(22)15-26)27-23(28)24(12-6-3-7-13-24)20-8-4-5-9-21(20)25/h4-5,8-11,14,17H,3,6-7,12-13,16H2,1-2H3,(H,27,28).
What are the key properties of 1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide?
1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide has a molecular weight of 410.95 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 100747004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).