(2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride

C16H21Cl2NO — CID 20835284

IUPAC(2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
SMILESCN(C)CC1CCC/C(=C/c2ccc(Cl)cc2)C1=O.Cl
InChIInChI=1S/C16H20ClNO.ClH/c1-18(2)11-14-5-3-4-13(16(14)19)10-12-6-8-15(17)9-7-12;/h6-10,14H,3-5,11H2,1-2H3;1H/b13-10-;
InChIKeyCNECTBMAEYPSKH-ALUHPYBCSA-N
MW314.26 g/mol
LogP4.08
Rot. Bonds3

About (2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride

(2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride (PubChem CID 20835284) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is (2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
PubChem CID20835284
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name(2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
SMILESCN(C)CC1CCC/C(=C/c2ccc(Cl)cc2)C1=O.Cl
InChIInChI=1S/C16H20ClNO.ClH/c1-18(2)11-14-5-3-4-13(16(14)19)10-12-6-8-15(17)9-7-12;/h6-10,14H,3-5,11H2,1-2H3;1H/b13-10-;
InChIKeyCNECTBMAEYPSKH-ALUHPYBCSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.08
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 (2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride?
The IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride (CID 20835284) is (2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride.
What is the SMILES notation for (2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride?
The canonical SMILES for (2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride is CN(C)CC1CCC/C(=C/c2ccc(Cl)cc2)C1=O.Cl.
What is the InChIKey of (2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride?
The InChIKey is CNECTBMAEYPSKH-ALUHPYBCSA-N. The full InChI is InChI=1S/C16H20ClNO.ClH/c1-18(2)11-14-5-3-4-13(16(14)19)10-12-6-8-15(17)9-7-12;/h6-10,14H,3-5,11H2,1-2H3;1H/b13-10-;.
What are the key properties of (2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride?
(2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride has a molecular weight of 314.26 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride is sourced from PubChem (CID 20835284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).