3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide

C20H22ClN3O2 — CID 108949335

IUPAC3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCN(Cc2ccccc2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C20H22ClN3O2/c21-17-8-4-5-9-18(17)22-19(25)14-20(26)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,22,25)
InChIKeyNMWMXQLWUJKJDB-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.01
Rot. Bonds5

About 3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide

3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide (PubChem CID 108949335) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide
PubChem CID108949335
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCN(Cc2ccccc2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C20H22ClN3O2/c21-17-8-4-5-9-18(17)22-19(25)14-20(26)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,22,25)
InChIKeyNMWMXQLWUJKJDB-UHFFFAOYSA-N
XLogP3.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
CID 108949310
2-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-2-oxoacetamide
CID 44892193
3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)propanamide
CID 1342605
3-(4-benzylpiperazin-1-yl)-3-oxo-N-(2-propan-2-ylphenyl)propanamide
CID 108949326
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide
CID 108949367
N-(2-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950699
N-(2-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 6466390
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 39782572
2-[4-(2-anilinoacetyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 119833675
4-[[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide
CID 34708303
4-(4-acetylpiperazin-1-yl)-N-(2-chlorophenyl)-4-oxobutanamide
CID 9032040

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide (CID 108949335) is 3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide is O=C(CC(=O)N1CCN(Cc2ccccc2)CC1)Nc1ccccc1Cl.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide?
The InChIKey is NMWMXQLWUJKJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c21-17-8-4-5-9-18(17)22-19(25)14-20(26)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,22,25).
What are the key properties of 3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide?
3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide has a molecular weight of 371.87 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide is sourced from PubChem (CID 108949335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).