(1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide

C25H30N2O — CID 87877482

IUPAC(1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide
SMILESCC(C)Cc1ccc(-c2ccccc2C2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C25H30N2O/c1-18(2)17-19-11-13-20(14-12-19)21-7-3-4-8-22(21)23-9-5-6-10-24(23)25(28)27-16-15-26/h3-4,7-8,11-14,18,23-24H,5-6,9-10,16-17H2,1-2H3,(H,27,28)/t23?,24-/m1/s1
InChIKeyISOFIMNRTNEGDY-XMMISQBUSA-N
MW374.53 g/mol
LogP5.47
Rot. Bonds6

About (1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide

(1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 87877482) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is (1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide
PubChem CID87877482
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name(1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide
SMILESCC(C)Cc1ccc(-c2ccccc2C2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C25H30N2O/c1-18(2)17-19-11-13-20(14-12-19)21-7-3-4-8-22(21)23-9-5-6-10-24(23)25(28)27-16-15-26/h3-4,7-8,11-14,18,23-24H,5-6,9-10,16-17H2,1-2H3,(H,27,28)/t23?,24-/m1/s1
InChIKeyISOFIMNRTNEGDY-XMMISQBUSA-N
XLogP5.47
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of (1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide (CID 87877482) is (1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide is CC(C)Cc1ccc(-c2ccccc2C2CCCC[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of (1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is ISOFIMNRTNEGDY-XMMISQBUSA-N. The full InChI is InChI=1S/C25H30N2O/c1-18(2)17-19-11-13-20(14-12-19)21-7-3-4-8-22(21)23-9-5-6-10-24(23)25(28)27-16-15-26/h3-4,7-8,11-14,18,23-24H,5-6,9-10,16-17H2,1-2H3,(H,27,28)/t23?,24-/m1/s1.
What are the key properties of (1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide?
(1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(cyanomethyl)-2-[2-[4-(2-methylpropyl)phenyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87877482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).