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

C14H17N3O4 — CID 63607138

IUPAC4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)N1CCNC(=O)C1C
InChIInChI=1S/C14H17N3O4/c1-8-3-4-10(13(19)20)7-11(8)16-14(21)17-6-5-15-12(18)9(17)2/h3-4,7,9H,5-6H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyOWBAHRFUUXXIOP-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.05
Rot. Bonds2

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

4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid (PubChem CID 63607138) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
PubChem CID63607138
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)N1CCNC(=O)C1C
InChIInChI=1S/C14H17N3O4/c1-8-3-4-10(13(19)20)7-11(8)16-14(21)17-6-5-15-12(18)9(17)2/h3-4,7,9H,5-6H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyOWBAHRFUUXXIOP-UHFFFAOYSA-N
XLogP1.05
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethylbenzoyl)-3-methylpiperazin-2-one
CID 63373754
3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid
CID 62331665
(2R)-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 95147672
N-(3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxamide
CID 141012271
ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate
CID 125135733
(2R)-N-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 129358763
(3R)-3-methyl-4-(4-phenylbenzoyl)piperazin-2-one
CID 25283888
4-(4-chloro-2-methylbenzoyl)-3-methylpiperazin-2-one
CID 103779351
3-methyl-4-(2,4,6-trimethylbenzoyl)piperazin-2-one
CID 63605892
2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 115613470
N-[1-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 138042664
(2S)-2-hydroxy-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]propanoic acid
CID 107839956

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid (CID 63607138) is 4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)N1CCNC(=O)C1C.
What is the InChIKey of 4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The InChIKey is OWBAHRFUUXXIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8-3-4-10(13(19)20)7-11(8)16-14(21)17-6-5-15-12(18)9(17)2/h3-4,7,9H,5-6H2,1-2H3,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63607138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).