(3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one

C16H19ClN2O — CID 71147963

IUPAC(3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one
SMILESCN[C@@H](CC1=CN=C(c2ccccc2Cl)CC1)C(C)=O
InChIInChI=1S/C16H19ClN2O/c1-11(20)16(18-2)9-12-7-8-15(19-10-12)13-5-3-4-6-14(13)17/h3-6,10,16,18H,7-9H2,1-2H3/t16-/m0/s1
InChIKeyPKJHJNBZPHUFFY-INIZCTEOSA-N
MW290.79 g/mol
LogP3.37
Rot. Bonds5

About (3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one

(3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one (PubChem CID 71147963) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is (3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name(3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one
PubChem CID71147963
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name(3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one
SMILESCN[C@@H](CC1=CN=C(c2ccccc2Cl)CC1)C(C)=O
InChIInChI=1S/C16H19ClN2O/c1-11(20)16(18-2)9-12-7-8-15(19-10-12)13-5-3-4-6-14(13)17/h3-6,10,16,18H,7-9H2,1-2H3/t16-/m0/s1
InChIKeyPKJHJNBZPHUFFY-INIZCTEOSA-N
XLogP3.37
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-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-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one?
The IUPAC name of (3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one (CID 71147963) is (3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one.
What is the SMILES notation for (3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one?
The canonical SMILES for (3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one is CN[C@@H](CC1=CN=C(c2ccccc2Cl)CC1)C(C)=O.
What is the InChIKey of (3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one?
The InChIKey is PKJHJNBZPHUFFY-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-11(20)16(18-2)9-12-7-8-15(19-10-12)13-5-3-4-6-14(13)17/h3-6,10,16,18H,7-9H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one?
(3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one has a molecular weight of 290.79 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one is sourced from PubChem (CID 71147963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).