4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid

C13H15N3O4 — CID 64695553

IUPAC4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESCN1CCN(C(=O)Nc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C13H15N3O4/c1-15-6-7-16(8-11(15)17)13(20)14-10-4-2-9(3-5-10)12(18)19/h2-5H,6-8H2,1H3,(H,14,20)(H,18,19)
InChIKeyFBOHVMGDGBAAMG-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.69
Rot. Bonds2

About 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid

4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid (PubChem CID 64695553) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
PubChem CID64695553
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESCN1CCN(C(=O)Nc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C13H15N3O4/c1-15-6-7-16(8-11(15)17)13(20)14-10-4-2-9(3-5-10)12(18)19/h2-5H,6-8H2,1H3,(H,14,20)(H,18,19)
InChIKeyFBOHVMGDGBAAMG-UHFFFAOYSA-N
XLogP0.69
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]pyridine-3-carboxylic acid
CID 64694947
2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64694531
2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 115296951
4-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-oxopiperazine-1-carboxamide
CID 72905696
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
N-(4-chlorophenyl)-3-methyl-4-oxoimidazolidine-1-carboxamide
CID 135143194
4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]benzoic acid
CID 61202930
2-methyl-2-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]propanoic acid
CID 64693067
2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64694948
N-(4-acetylphenyl)-4-methylpiperazine-1-carboxamide
CID 47127479
N-ethyl-4-methyl-3-oxopiperazine-1-carboxamide
CID 89097126
1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one
CID 107030966

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid (CID 64695553) is 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid is CN1CCN(C(=O)Nc2ccc(C(=O)O)cc2)CC1=O.
What is the InChIKey of 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The InChIKey is FBOHVMGDGBAAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-15-6-7-16(8-11(15)17)13(20)14-10-4-2-9(3-5-10)12(18)19/h2-5H,6-8H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 64695553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).