1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione

C18H25ClN2O2 — CID 156906480

IUPAC1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)[C@@H](CC(C)C)C1
InChIInChI=1S/C18H25ClN2O2/c1-13(2)9-17-12-21(18(23)14(3)22)8-7-20(17)11-15-5-4-6-16(19)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m0/s1
InChIKeyFNNMCFVAUDXFAH-KRWDZBQOSA-N
MW336.86 g/mol
LogP2.99
Rot. Bonds5

About 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione

1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione (PubChem CID 156906480) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione
PubChem CID156906480
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)[C@@H](CC(C)C)C1
InChIInChI=1S/C18H25ClN2O2/c1-13(2)9-17-12-21(18(23)14(3)22)8-7-20(17)11-15-5-4-6-16(19)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m0/s1
InChIKeyFNNMCFVAUDXFAH-KRWDZBQOSA-N
XLogP2.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione with MolForge

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

Launch Full Analysis

Related Compounds

MED-COV-4280ac29-15
CID 16226890
N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 42615253
JOH-UNI-0e1753c1-5
CID 156906481
(S)-2-Amino-4-[(4-chloro-benzyl)-methyl-amino]-1-piperidin-1-yl-butan-1-one
CID 10019118
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-methyl-piperidin-1-yl)-butan-1-one
CID 10403949
1-[4-[(3-Chlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742520
1-[4-(2-Chloro-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one
CID 773315
N-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 2231446
2-[(3-chlorophenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4881897
2-[(3-chlorophenyl)methyl-methylamino]-N-(cyclohexylmethyl)propanamide
CID 4883960
N-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 4884539
3-[4-(4-Chlorobenzyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 580799

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione?
The IUPAC name of 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione (CID 156906480) is 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione.
What is the SMILES notation for 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione?
The canonical SMILES for 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione is CC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)[C@@H](CC(C)C)C1.
What is the InChIKey of 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione?
The InChIKey is FNNMCFVAUDXFAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-13(2)9-17-12-21(18(23)14(3)22)8-7-20(17)11-15-5-4-6-16(19)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione?
1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione has a molecular weight of 336.86 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]propane-1,2-dione is sourced from PubChem (CID 156906480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).