N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide

C21H21ClN2O — CID 170908513

IUPACN-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide
SMILESCC1=CCC(C(=O)NN=Cc2ccccc2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H21ClN2O/c1-15-7-12-19(20(13-15)17-8-10-18(22)11-9-17)21(25)24-23-14-16-5-3-2-4-6-16/h2-11,14,19-20H,12-13H2,1H3,(H,24,25)
InChIKeyUAQIDJIVRGDNLM-UHFFFAOYSA-N
MW352.87 g/mol
LogP4.93
Rot. Bonds4

About N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide

N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide (PubChem CID 170908513) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide
PubChem CID170908513
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC NameN-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide
SMILESCC1=CCC(C(=O)NN=Cc2ccccc2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H21ClN2O/c1-15-7-12-19(20(13-15)17-8-10-18(22)11-9-17)21(25)24-23-14-16-5-3-2-4-6-16/h2-11,14,19-20H,12-13H2,1H3,(H,24,25)
InChIKeyUAQIDJIVRGDNLM-UHFFFAOYSA-N
XLogP4.93
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide (CID 170908513) is N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide is CC1=CCC(C(=O)NN=Cc2ccccc2)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is UAQIDJIVRGDNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-15-7-12-19(20(13-15)17-8-10-18(22)11-9-17)21(25)24-23-14-16-5-3-2-4-6-16/h2-11,14,19-20H,12-13H2,1H3,(H,24,25).
What are the key properties of N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide?
N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 352.87 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 170908513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).