3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride

C20H28Cl2N2O — CID 3039942

IUPAC3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride
SMILESCC1(C)CC(=O)C(CN2CCCCC2)=C(Nc2ccccc2Cl)C1.Cl
InChIInChI=1S/C20H27ClN2O.ClH/c1-20(2)12-18(22-17-9-5-4-8-16(17)21)15(19(24)13-20)14-23-10-6-3-7-11-23;/h4-5,8-9,22H,3,6-7,10-14H2,1-2H3;1H
InChIKeyXEMNBMMPKORRCR-UHFFFAOYSA-N
MW383.36 g/mol
LogP5.30
Rot. Bonds4

About 3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride

3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride (PubChem CID 3039942) has the molecular formula C20H28Cl2N2O and a molecular weight of 383.36 g/mol. Its IUPAC name is 3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride
PubChem CID3039942
Molecular FormulaC20H28Cl2N2O
Molecular Weight383.36 g/mol
Exact Mass382.16
IUPAC Name3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride
SMILESCC1(C)CC(=O)C(CN2CCCCC2)=C(Nc2ccccc2Cl)C1.Cl
InChIInChI=1S/C20H27ClN2O.ClH/c1-20(2)12-18(22-17-9-5-4-8-16(17)21)15(19(24)13-20)14-23-10-6-3-7-11-23;/h4-5,8-9,22H,3,6-7,10-14H2,1-2H3;1H
InChIKeyXEMNBMMPKORRCR-UHFFFAOYSA-N
XLogP5.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.36
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride?
The IUPAC name of 3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride (CID 3039942) is 3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride.
What is the SMILES notation for 3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride?
The canonical SMILES for 3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride is CC1(C)CC(=O)C(CN2CCCCC2)=C(Nc2ccccc2Cl)C1.Cl.
What is the InChIKey of 3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride?
The InChIKey is XEMNBMMPKORRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O.ClH/c1-20(2)12-18(22-17-9-5-4-8-16(17)21)15(19(24)13-20)14-23-10-6-3-7-11-23;/h4-5,8-9,22H,3,6-7,10-14H2,1-2H3;1H.
What are the key properties of 3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride?
3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride has a molecular weight of 383.36 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride is sourced from PubChem (CID 3039942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).