(1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide

C24H28N2O — CID 87236089

IUPAC(1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)c1cccc(-c2ccccc2C2CCCC[C@H]2C(=O)NCC#N)c1
InChIInChI=1S/C24H28N2O/c1-17(2)18-8-7-9-19(16-18)20-10-3-4-11-21(20)22-12-5-6-13-23(22)24(27)26-15-14-25/h3-4,7-11,16-17,22-23H,5-6,12-13,15H2,1-2H3,(H,26,27)/t22?,23-/m1/s1
InChIKeyTWRVBQAZGUWIAT-OZAIVSQSSA-N
MW360.50 g/mol
LogP5.39
Rot. Bonds5

About (1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide

(1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 87236089) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is (1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide
PubChem CID87236089
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name(1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)c1cccc(-c2ccccc2C2CCCC[C@H]2C(=O)NCC#N)c1
InChIInChI=1S/C24H28N2O/c1-17(2)18-8-7-9-19(16-18)20-10-3-4-11-21(20)22-12-5-6-13-23(22)24(27)26-15-14-25/h3-4,7-11,16-17,22-23H,5-6,12-13,15H2,1-2H3,(H,26,27)/t22?,23-/m1/s1
InChIKeyTWRVBQAZGUWIAT-OZAIVSQSSA-N
XLogP5.39
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.39
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-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of (1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide (CID 87236089) is (1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide is CC(C)c1cccc(-c2ccccc2C2CCCC[C@H]2C(=O)NCC#N)c1.
What is the InChIKey of (1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is TWRVBQAZGUWIAT-OZAIVSQSSA-N. The full InChI is InChI=1S/C24H28N2O/c1-17(2)18-8-7-9-19(16-18)20-10-3-4-11-21(20)22-12-5-6-13-23(22)24(27)26-15-14-25/h3-4,7-11,16-17,22-23H,5-6,12-13,15H2,1-2H3,(H,26,27)/t22?,23-/m1/s1.
What are the key properties of (1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide?
(1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 360.50 g/mol, XLogP of 5.39, 5 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-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87236089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).