2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid

C13H17N3O3 — CID 175568528

IUPAC2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid
SMILESCNC(=O)c1c(C(=O)O)cccc1N1CCNCC1
InChIInChI=1S/C13H17N3O3/c1-14-12(17)11-9(13(18)19)3-2-4-10(11)16-7-5-15-6-8-16/h2-4,15H,5-8H2,1H3,(H,14,17)(H,18,19)
InChIKeyGDTDHJGPXKQYEK-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.15
Rot. Bonds3

About 2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid

2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid (PubChem CID 175568528) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid.

Molecular Properties

Compound Name2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid
PubChem CID175568528
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid
SMILESCNC(=O)c1c(C(=O)O)cccc1N1CCNCC1
InChIInChI=1S/C13H17N3O3/c1-14-12(17)11-9(13(18)19)3-2-4-10(11)16-7-5-15-6-8-16/h2-4,15H,5-8H2,1H3,(H,14,17)(H,18,19)
InChIKeyGDTDHJGPXKQYEK-UHFFFAOYSA-N
XLogP0.15
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-carbamoyl-3-piperazin-1-ylbenzoic acid
CID 172739762
N-methyl-2-piperazin-1-ylbenzamide;dihydrochloride
CID 140869989
1-(2-acetyl-3-piperazin-1-ylphenyl)ethanone
CID 176967580
methyl 2-amino-3-piperazin-1-ylbenzoate
CID 176889700
2-piperazin-1-ylbenzoyl bromide
CID 141087423
1-(2-piperazin-1-ylphenyl)propan-1-one
CID 139690573
2-methyl-3-piperazin-1-yl-N-prop-2-enylbenzamide
CID 28749260
3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride
CID 66777061
(2-methyl-3-piperazin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 28749270
N-pentyl-2-piperazin-1-ylbenzamide
CID 35752714
methyl 2-nitro-3-piperazin-1-ylbenzoate
CID 176889711
1-(2-nitro-6-piperazin-1-ylphenyl)ethanone
CID 126662095

Frequently Asked Questions

What is the IUPAC name of 2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid?
The IUPAC name of 2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid (CID 175568528) is 2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid.
What is the SMILES notation for 2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid?
The canonical SMILES for 2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid is CNC(=O)c1c(C(=O)O)cccc1N1CCNCC1.
What is the InChIKey of 2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid?
The InChIKey is GDTDHJGPXKQYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-14-12(17)11-9(13(18)19)3-2-4-10(11)16-7-5-15-6-8-16/h2-4,15H,5-8H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid?
2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid is sourced from PubChem (CID 175568528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).