2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid

C16H21N3O4 — CID 122066142

IUPAC2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid
SMILESCc1ccc(NC(=O)N2CCN(C(=O)C(C)C(=O)O)CC2)cc1
InChIInChI=1S/C16H21N3O4/c1-11-3-5-13(6-4-11)17-16(23)19-9-7-18(8-10-19)14(20)12(2)15(21)22/h3-6,12H,7-10H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyNPIURRBNZJZPRI-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.39
Rot. Bonds3

About 2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid

2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid (PubChem CID 122066142) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid
PubChem CID122066142
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid
SMILESCc1ccc(NC(=O)N2CCN(C(=O)C(C)C(=O)O)CC2)cc1
InChIInChI=1S/C16H21N3O4/c1-11-3-5-13(6-4-11)17-16(23)19-9-7-18(8-10-19)14(20)12(2)15(21)22/h3-6,12H,7-10H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyNPIURRBNZJZPRI-UHFFFAOYSA-N
XLogP1.39
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid 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

1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
1-N-methyl-4-N-(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 23990210
4-butan-2-yl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113104196
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
4-cyclopropylidene-N-(4-methylphenyl)piperidine-1-carboxamide
CID 121187165
N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111349
4-cyclopropyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 47455397
4-hydroxy-1-[(4-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 56878672
4-(4-chlorobenzoyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 55560081
N-(4-methylphenyl)-4-pentylpiperazine-1-carboxamide
CID 17184975
N-(4-methylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334278
N-(4-methylphenyl)-4-[(2R)-oxetane-2-carbonyl]piperazine-1-carboxamide
CID 97247477

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid (CID 122066142) is 2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid is Cc1ccc(NC(=O)N2CCN(C(=O)C(C)C(=O)O)CC2)cc1.
What is the InChIKey of 2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid?
The InChIKey is NPIURRBNZJZPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11-3-5-13(6-4-11)17-16(23)19-9-7-18(8-10-19)14(20)12(2)15(21)22/h3-6,12H,7-10H2,1-2H3,(H,17,23)(H,21,22).
What are the key properties of 2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid?
2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 319.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 122066142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).