2-carbamoyl-3-piperazin-1-ylbenzoic acid

C12H15N3O3 — CID 172739762

IUPAC2-carbamoyl-3-piperazin-1-ylbenzoic acid
SMILESNC(=O)c1c(C(=O)O)cccc1N1CCNCC1
InChIInChI=1S/C12H15N3O3/c13-11(16)10-8(12(17)18)2-1-3-9(10)15-6-4-14-5-7-15/h1-3,14H,4-7H2,(H2,13,16)(H,17,18)
InChIKeyIXZPTNUTLBGZDV-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.11
Rot. Bonds3

About 2-carbamoyl-3-piperazin-1-ylbenzoic acid

2-carbamoyl-3-piperazin-1-ylbenzoic acid (PubChem CID 172739762) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-carbamoyl-3-piperazin-1-ylbenzoic acid.

Molecular Properties

Compound Name2-carbamoyl-3-piperazin-1-ylbenzoic acid
PubChem CID172739762
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-carbamoyl-3-piperazin-1-ylbenzoic acid
SMILESNC(=O)c1c(C(=O)O)cccc1N1CCNCC1
InChIInChI=1S/C12H15N3O3/c13-11(16)10-8(12(17)18)2-1-3-9(10)15-6-4-14-5-7-15/h1-3,14H,4-7H2,(H2,13,16)(H,17,18)
InChIKeyIXZPTNUTLBGZDV-UHFFFAOYSA-N
XLogP-0.11
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid
CID 175568528
2-phenyl-6-(2-piperazin-1-ylphenyl)benzamide
CID 69412038
1-(2-acetyl-3-piperazin-1-ylphenyl)ethanone
CID 176967580
2-piperazin-1-ylbenzoyl bromide
CID 141087423
5-chloro-2-piperazin-1-ylbenzamide
CID 62494814
2-oxo-8-piperazin-1-ylchromene-3-carboxamide
CID 87768437
(2-methyl-3-piperazin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 28749270
methyl 2-amino-3-piperazin-1-ylbenzoate
CID 176889700
1-(2-piperazin-1-ylphenyl)propan-1-one
CID 139690573
4-amino-5-(2-piperazin-1-ylphenyl)thiophene-2,3-dicarboxamide
CID 174425024
methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride
CID 68586967
8-piperazin-1-ylquinoline-3-carboxamide
CID 154407057

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-3-piperazin-1-ylbenzoic acid?
The IUPAC name of 2-carbamoyl-3-piperazin-1-ylbenzoic acid (CID 172739762) is 2-carbamoyl-3-piperazin-1-ylbenzoic acid.
What is the SMILES notation for 2-carbamoyl-3-piperazin-1-ylbenzoic acid?
The canonical SMILES for 2-carbamoyl-3-piperazin-1-ylbenzoic acid is NC(=O)c1c(C(=O)O)cccc1N1CCNCC1.
What is the InChIKey of 2-carbamoyl-3-piperazin-1-ylbenzoic acid?
The InChIKey is IXZPTNUTLBGZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-11(16)10-8(12(17)18)2-1-3-9(10)15-6-4-14-5-7-15/h1-3,14H,4-7H2,(H2,13,16)(H,17,18).
What are the key properties of 2-carbamoyl-3-piperazin-1-ylbenzoic acid?
2-carbamoyl-3-piperazin-1-ylbenzoic acid has a molecular weight of 249.27 g/mol, XLogP of -0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-3-piperazin-1-ylbenzoic acid is sourced from PubChem (CID 172739762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).