1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide

C16H17N3O — CID 61461994

IUPAC1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide
SMILESN#Cc1ccc(CNC(=O)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C16H17N3O/c17-10-13-4-6-14(7-5-13)11-19-15(20)16(12-18)8-2-1-3-9-16/h4-7H,1-3,8-9,11H2,(H,19,20)
InChIKeyCZOOZBQWIFLPIQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.65
Rot. Bonds3

About 1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide

1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 61461994) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide
PubChem CID61461994
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide
SMILESN#Cc1ccc(CNC(=O)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C16H17N3O/c17-10-13-4-6-14(7-5-13)11-19-15(20)16(12-18)8-2-1-3-9-16/h4-7H,1-3,8-9,11H2,(H,19,20)
InChIKeyCZOOZBQWIFLPIQ-UHFFFAOYSA-N
XLogP2.65
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide (CID 61461994) is 1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide is N#Cc1ccc(CNC(=O)C2(C#N)CCCCC2)cc1.
What is the InChIKey of 1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is CZOOZBQWIFLPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-10-13-4-6-14(7-5-13)11-19-15(20)16(12-18)8-2-1-3-9-16/h4-7H,1-3,8-9,11H2,(H,19,20).
What are the key properties of 1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide?
1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 61461994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).