(4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one

C22H24N2O2 — CID 58425124

IUPAC(4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one
SMILES[H]/N=C1\C[C@](C)(c2cccc(-c3cccc(OCC=C)c3)c2)CC(=O)N1C
InChIInChI=1S/C22H24N2O2/c1-4-11-26-19-10-6-8-17(13-19)16-7-5-9-18(12-16)22(2)14-20(23)24(3)21(25)15-22/h4-10,12-13,23H,1,11,14-15H2,2-3H3/b23-20+/t22-/m0/s1
InChIKeyQBXJAZPPZJRMRN-HFEWCJDKSA-N
MW348.45 g/mol
LogP4.41
Rot. Bonds5

About (4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one

(4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one (PubChem CID 58425124) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one.

Molecular Properties

Compound Name(4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one
PubChem CID58425124
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one
SMILES[H]/N=C1\C[C@](C)(c2cccc(-c3cccc(OCC=C)c3)c2)CC(=O)N1C
InChIInChI=1S/C22H24N2O2/c1-4-11-26-19-10-6-8-17(13-19)16-7-5-9-18(12-16)22(2)14-20(23)24(3)21(25)15-22/h4-10,12-13,23H,1,11,14-15H2,2-3H3/b23-20+/t22-/m0/s1
InChIKeyQBXJAZPPZJRMRN-HFEWCJDKSA-N
XLogP4.41
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one 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 (4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one?
The IUPAC name of (4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one (CID 58425124) is (4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one.
What is the SMILES notation for (4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one?
The canonical SMILES for (4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one is [H]/N=C1\C[C@](C)(c2cccc(-c3cccc(OCC=C)c3)c2)CC(=O)N1C.
What is the InChIKey of (4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one?
The InChIKey is QBXJAZPPZJRMRN-HFEWCJDKSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-4-11-26-19-10-6-8-17(13-19)16-7-5-9-18(12-16)22(2)14-20(23)24(3)21(25)15-22/h4-10,12-13,23H,1,11,14-15H2,2-3H3/b23-20+/t22-/m0/s1.
What are the key properties of (4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one?
(4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one has a molecular weight of 348.45 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-imino-1,4-dimethyl-4-[3-(3-prop-2-enoxyphenyl)phenyl]piperidin-2-one is sourced from PubChem (CID 58425124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).