2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid

C13H16N4O5 — CID 22322193

IUPAC2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid
SMILESNN(C(=O)C1CN(C(=O)O)CCN1C(=O)O)c1ccccc1
InChIInChI=1S/C13H16N4O5/c14-17(9-4-2-1-3-5-9)11(18)10-8-15(12(19)20)6-7-16(10)13(21)22/h1-5,10H,6-8,14H2,(H,19,20)(H,21,22)
InChIKeyDUBRAYNLGIXEHV-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.24
Rot. Bonds2

About 2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid

2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid (PubChem CID 22322193) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid
PubChem CID22322193
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid
SMILESNN(C(=O)C1CN(C(=O)O)CCN1C(=O)O)c1ccccc1
InChIInChI=1S/C13H16N4O5/c14-17(9-4-2-1-3-5-9)11(18)10-8-15(12(19)20)6-7-16(10)13(21)22/h1-5,10H,6-8,14H2,(H,19,20)(H,21,22)
InChIKeyDUBRAYNLGIXEHV-UHFFFAOYSA-N
XLogP0.24
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-phenylcyclopentanecarbohydrazide
CID 135123224
(2R)-4-acetyl-N,N-dimethyl-1-(2-phenylacetyl)piperazine-2-carboxamide
CID 95826147
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099790
(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid
CID 68665483
(2R)-2-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 155669456
2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid
CID 91258601
2-phenylaziridine-1-carboxylic acid
CID 87708946
(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
CID 163903853
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide
CID 19004111
2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
CID 177187775

Frequently Asked Questions

What is the IUPAC name of 2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of 2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid (CID 22322193) is 2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for 2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid is NN(C(=O)C1CN(C(=O)O)CCN1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is DUBRAYNLGIXEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5/c14-17(9-4-2-1-3-5-9)11(18)10-8-15(12(19)20)6-7-16(10)13(21)22/h1-5,10H,6-8,14H2,(H,19,20)(H,21,22).
What are the key properties of 2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid?
2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 22322193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).