(3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one

C17H19ClN2O — CID 59772283

IUPAC(3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one
SMILESCN[C@@H](Cc1ccc(-c2ccc(Cl)cc2C)nc1)C(C)=O
InChIInChI=1S/C17H19ClN2O/c1-11-8-14(18)5-6-15(11)16-7-4-13(10-20-16)9-17(19-3)12(2)21/h4-8,10,17,19H,9H2,1-3H3/t17-/m0/s1
InChIKeyPPZGCSQCTXGIPG-KRWDZBQOSA-N
MW302.81 g/mol
LogP3.43
Rot. Bonds5

About (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one

(3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one (PubChem CID 59772283) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name(3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one
PubChem CID59772283
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name(3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one
SMILESCN[C@@H](Cc1ccc(-c2ccc(Cl)cc2C)nc1)C(C)=O
InChIInChI=1S/C17H19ClN2O/c1-11-8-14(18)5-6-15(11)16-7-4-13(10-20-16)9-17(19-3)12(2)21/h4-8,10,17,19H,9H2,1-3H3/t17-/m0/s1
InChIKeyPPZGCSQCTXGIPG-KRWDZBQOSA-N
XLogP3.43
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-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 (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one?
The IUPAC name of (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one (CID 59772283) is (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one.
What is the SMILES notation for (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one?
The canonical SMILES for (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one is CN[C@@H](Cc1ccc(-c2ccc(Cl)cc2C)nc1)C(C)=O.
What is the InChIKey of (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one?
The InChIKey is PPZGCSQCTXGIPG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-11-8-14(18)5-6-15(11)16-7-4-13(10-20-16)9-17(19-3)12(2)21/h4-8,10,17,19H,9H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one?
(3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one has a molecular weight of 302.81 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one is sourced from PubChem (CID 59772283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).