4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid

C16H21N3O4 — CID 122020376

IUPAC4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
SMILESCC(C)N1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C16H21N3O4/c1-11(2)19-8-7-18(10-14(19)20)16(23)17-9-12-3-5-13(6-4-12)15(21)22/h3-6,11H,7-10H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyITOHZSABPQMZLE-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.15
Rot. Bonds4

About 4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid

4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 122020376) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
PubChem CID122020376
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
SMILESCC(C)N1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C16H21N3O4/c1-11(2)19-8-7-18(10-14(19)20)16(23)17-9-12-3-5-13(6-4-12)15(21)22/h3-6,11H,7-10H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyITOHZSABPQMZLE-UHFFFAOYSA-N
XLogP1.15
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic 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

4-[[[4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020724
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one
CID 110708986
4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020881
4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
CID 122021060
4-(4-methylbenzoyl)-1-propan-2-ylpiperazin-2-one
CID 110708969
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
1-propan-2-yl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 110709011
4-[2-(4-fluorophenyl)acetyl]-1-propan-2-ylpiperazin-2-one
CID 110708991
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid (CID 122020376) is 4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid is CC(C)N1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1=O.
What is the InChIKey of 4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is ITOHZSABPQMZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11(2)19-8-7-18(10-14(19)20)16(23)17-9-12-3-5-13(6-4-12)15(21)22/h3-6,11H,7-10H2,1-2H3,(H,17,23)(H,21,22).
What are the key properties of 4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 319.36 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-oxo-4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122020376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).