3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide

C20H19ClN4O2 — CID 108950654

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide
SMILESN#Cc1ccccc1NC(=O)CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H19ClN4O2/c21-16-5-3-6-17(12-16)24-8-10-25(11-9-24)20(27)13-19(26)23-18-7-2-1-4-15(18)14-22/h1-7,12H,8-11,13H2,(H,23,26)
InChIKeyLIBKFCGAJAAMSG-UHFFFAOYSA-N
MW382.85 g/mol
LogP2.89
Rot. Bonds4

About 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide

3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide (PubChem CID 108950654) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide
PubChem CID108950654
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide
SMILESN#Cc1ccccc1NC(=O)CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H19ClN4O2/c21-16-5-3-6-17(12-16)24-8-10-25(11-9-24)20(27)13-19(26)23-18-7-2-1-4-15(18)14-22/h1-7,12H,8-11,13H2,(H,23,26)
InChIKeyLIBKFCGAJAAMSG-UHFFFAOYSA-N
XLogP2.89
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide
CID 108955002
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949428
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2-cyanophenyl)acetamide
CID 9258582
N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948209
N-[2-(2-chloroanilino)-2-oxoethyl]-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 56761989
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-3-oxopropanamide
CID 108950660
4-[2-(3-chlorophenyl)ethyl]-N-(2-cyanophenyl)piperazine-1-carboxamide
CID 113110972
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
N-(2-chlorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 2992397
N-(2-ethylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950439

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide (CID 108950654) is 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide is N#Cc1ccccc1NC(=O)CC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide?
The InChIKey is LIBKFCGAJAAMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c21-16-5-3-6-17(12-16)24-8-10-25(11-9-24)20(27)13-19(26)23-18-7-2-1-4-15(18)14-22/h1-7,12H,8-11,13H2,(H,23,26).
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide?
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide has a molecular weight of 382.85 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide is sourced from PubChem (CID 108950654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).