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

C13H14ClN3O4 — CID 64694531

IUPAC2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESCN1CCN(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)CC1=O
InChIInChI=1S/C13H14ClN3O4/c1-16-4-5-17(7-11(16)18)13(21)15-8-2-3-9(12(19)20)10(14)6-8/h2-3,6H,4-5,7H2,1H3,(H,15,21)(H,19,20)
InChIKeyCPZOQBIPMYDRMX-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.34
Rot. Bonds2

About 2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid

2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid (PubChem CID 64694531) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
PubChem CID64694531
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESCN1CCN(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)CC1=O
InChIInChI=1S/C13H14ClN3O4/c1-16-4-5-17(7-11(16)18)13(21)15-8-2-3-9(12(19)20)10(14)6-8/h2-3,6H,4-5,7H2,1H3,(H,15,21)(H,19,20)
InChIKeyCPZOQBIPMYDRMX-UHFFFAOYSA-N
XLogP1.34
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 115296951
4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64695553
2-chloro-4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398630
2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64694948
2-chloro-4-[(2-methylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398640
5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]pyridine-3-carboxylic acid
CID 64694947
2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62968868
4-(2-chloro-4-fluorobenzoyl)-1-methylpiperazin-2-one
CID 25269089
2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193508
N-(4-chlorophenyl)-3-methyl-4-oxoimidazolidine-1-carboxamide
CID 135143194
N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20716372
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid (CID 64694531) is 2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid is CN1CCN(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)CC1=O.
What is the InChIKey of 2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The InChIKey is CPZOQBIPMYDRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-16-4-5-17(7-11(16)18)13(21)15-8-2-3-9(12(19)20)10(14)6-8/h2-3,6H,4-5,7H2,1H3,(H,15,21)(H,19,20).
What are the key properties of 2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid has a molecular weight of 311.73 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 64694531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).