benzyl 4-cyano-N-cyclohexylbenzenecarboximidate

C21H22N2O — CID 134920136

IUPACbenzyl 4-cyano-N-cyclohexylbenzenecarboximidate
SMILESN#Cc1ccc(/C(=N/C2CCCCC2)OCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O/c22-15-17-11-13-19(14-12-17)21(23-20-9-5-2-6-10-20)24-16-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,20H,2,5-6,9-10,16H2/b23-21-
InChIKeyJKCCPVBIVVESNR-LNVKXUELSA-N
MW318.42 g/mol
LogP4.85
Rot. Bonds4

About benzyl 4-cyano-N-cyclohexylbenzenecarboximidate

benzyl 4-cyano-N-cyclohexylbenzenecarboximidate (PubChem CID 134920136) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is benzyl 4-cyano-N-cyclohexylbenzenecarboximidate.

Molecular Properties

Compound Namebenzyl 4-cyano-N-cyclohexylbenzenecarboximidate
PubChem CID134920136
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Namebenzyl 4-cyano-N-cyclohexylbenzenecarboximidate
SMILESN#Cc1ccc(/C(=N/C2CCCCC2)OCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O/c22-15-17-11-13-19(14-12-17)21(23-20-9-5-2-6-10-20)24-16-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,20H,2,5-6,9-10,16H2/b23-21-
InChIKeyJKCCPVBIVVESNR-LNVKXUELSA-N
XLogP4.85
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-cyano-N-cyclohexylbenzenecarboximidate?
The IUPAC name of benzyl 4-cyano-N-cyclohexylbenzenecarboximidate (CID 134920136) is benzyl 4-cyano-N-cyclohexylbenzenecarboximidate.
What is the SMILES notation for benzyl 4-cyano-N-cyclohexylbenzenecarboximidate?
The canonical SMILES for benzyl 4-cyano-N-cyclohexylbenzenecarboximidate is N#Cc1ccc(/C(=N/C2CCCCC2)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-cyano-N-cyclohexylbenzenecarboximidate?
The InChIKey is JKCCPVBIVVESNR-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22N2O/c22-15-17-11-13-19(14-12-17)21(23-20-9-5-2-6-10-20)24-16-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,20H,2,5-6,9-10,16H2/b23-21-.
What are the key properties of benzyl 4-cyano-N-cyclohexylbenzenecarboximidate?
benzyl 4-cyano-N-cyclohexylbenzenecarboximidate has a molecular weight of 318.42 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cyano-N-cyclohexylbenzenecarboximidate is sourced from PubChem (CID 134920136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).