1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid

C13H17N3O3 — CID 142180497

IUPAC1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(C(=O)c2cccc(N)c2)C(C(=O)O)C1
InChIInChI=1S/C13H17N3O3/c1-15-5-6-16(11(8-15)13(18)19)12(17)9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8,14H2,1H3,(H,18,19)
InChIKeyNIUPECLIMYHHKS-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.11
Rot. Bonds2

About 1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid

1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid (PubChem CID 142180497) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid
PubChem CID142180497
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(C(=O)c2cccc(N)c2)C(C(=O)O)C1
InChIInChI=1S/C13H17N3O3/c1-15-5-6-16(11(8-15)13(18)19)12(17)9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8,14H2,1H3,(H,18,19)
InChIKeyNIUPECLIMYHHKS-UHFFFAOYSA-N
XLogP0.11
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-aminophenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 103814619
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperazine-2-carboxamide
CID 175657009
(3-aminophenyl)-(1-methylpyrrolidin-3-yl)methanone
CID 75412242
(2S)-1-[3-(dimethylamino)benzoyl]-N,4-dimethylpiperazine-2-carboxamide
CID 124977606
(3-aminophenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 16795093
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(3-aminophenyl)-(4-ethylpiperidin-1-yl)methanone;hydrochloride
CID 119741661
(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid
CID 154265851
(3S)-1-(3-aminobenzoyl)piperidine-3-carboxylic acid
CID 81125780
(3-aminophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60973373

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid?
The IUPAC name of 1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid (CID 142180497) is 1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid is CN1CCN(C(=O)c2cccc(N)c2)C(C(=O)O)C1.
What is the InChIKey of 1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid?
The InChIKey is NIUPECLIMYHHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-15-5-6-16(11(8-15)13(18)19)12(17)9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8,14H2,1H3,(H,18,19).
What are the key properties of 1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid?
1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 142180497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).