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

C21H25N3O2 — CID 108949310

IUPAC3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
SMILESCc1ccccc1NC(=O)CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25N3O2/c1-17-7-5-6-10-19(17)22-20(25)15-21(26)24-13-11-23(12-14-24)16-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3,(H,22,25)
InChIKeySMMMIICBLMUHFQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.67
Rot. Bonds5

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

3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide (PubChem CID 108949310) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
PubChem CID108949310
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
SMILESCc1ccccc1NC(=O)CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25N3O2/c1-17-7-5-6-10-19(17)22-20(25)15-21(26)24-13-11-23(12-14-24)16-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3,(H,22,25)
InChIKeySMMMIICBLMUHFQ-UHFFFAOYSA-N
XLogP2.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.67
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-chlorophenyl)-3-oxopropanamide
CID 108949335
3-(4-benzylpiperazin-1-yl)-3-oxo-N-(2-propan-2-ylphenyl)propanamide
CID 108949326
3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide
CID 108949330
N-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944390
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
1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone
CID 109002020
4-[(4-chlorophenyl)methyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 6471022
5-[4-[2-(2-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 18521567
2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8902404
1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942723
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide (CID 108949310) is 3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide is Cc1ccccc1NC(=O)CC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide?
The InChIKey is SMMMIICBLMUHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-17-7-5-6-10-19(17)22-20(25)15-21(26)24-13-11-23(12-14-24)16-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3,(H,22,25).
What are the key properties of 3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide?
3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide has a molecular weight of 351.45 g/mol, XLogP of 2.67, 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-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 108949310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).