2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one

C22H24ClNO — CID 69339072

IUPAC2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one
SMILESCN(C)CC1CC(c2ccccc2)CC(=Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C22H24ClNO/c1-24(2)15-20-14-18(17-8-4-3-5-9-17)13-19(22(20)25)11-16-7-6-10-21(23)12-16/h3-12,18,20H,13-15H2,1-2H3
InChIKeyIHIHCCAMGLIEII-UHFFFAOYSA-N
MW353.89 g/mol
LogP5.05
Rot. Bonds4

About 2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one

2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one (PubChem CID 69339072) has the molecular formula C22H24ClNO and a molecular weight of 353.89 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one
PubChem CID69339072
Molecular FormulaC22H24ClNO
Molecular Weight353.89 g/mol
Exact Mass353.15
IUPAC Name2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one
SMILESCN(C)CC1CC(c2ccccc2)CC(=Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C22H24ClNO/c1-24(2)15-20-14-18(17-8-4-3-5-9-17)13-19(22(20)25)11-16-7-6-10-21(23)12-16/h3-12,18,20H,13-15H2,1-2H3
InChIKeyIHIHCCAMGLIEII-UHFFFAOYSA-N
XLogP5.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.89
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one?
The IUPAC name of 2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one (CID 69339072) is 2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one is CN(C)CC1CC(c2ccccc2)CC(=Cc2cccc(Cl)c2)C1=O.
What is the InChIKey of 2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one?
The InChIKey is IHIHCCAMGLIEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO/c1-24(2)15-20-14-18(17-8-4-3-5-9-17)13-19(22(20)25)11-16-7-6-10-21(23)12-16/h3-12,18,20H,13-15H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one?
2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one has a molecular weight of 353.89 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one is sourced from PubChem (CID 69339072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).