4-[(piperazine-1-carbonylamino)methyl]benzoic acid

C13H17N3O3 — CID 61405049

IUPAC4-[(piperazine-1-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCNCC2)cc1
InChIInChI=1S/C13H17N3O3/c17-12(18)11-3-1-10(2-4-11)9-15-13(19)16-7-5-14-6-8-16/h1-4,14H,5-9H2,(H,15,19)(H,17,18)
InChIKeyIDVLGXSFIWJEMF-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.50
Rot. Bonds3

About 4-[(piperazine-1-carbonylamino)methyl]benzoic acid

4-[(piperazine-1-carbonylamino)methyl]benzoic acid (PubChem CID 61405049) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[(piperazine-1-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(piperazine-1-carbonylamino)methyl]benzoic acid
PubChem CID61405049
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-[(piperazine-1-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCNCC2)cc1
InChIInChI=1S/C13H17N3O3/c17-12(18)11-3-1-10(2-4-11)9-15-13(19)16-7-5-14-6-8-16/h1-4,14H,5-9H2,(H,15,19)(H,17,18)
InChIKeyIDVLGXSFIWJEMF-UHFFFAOYSA-N
XLogP0.50
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[4-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
CID 22285081
N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide
CID 166237784
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
N-[(3,5-dimethylphenyl)methyl]piperazine-1-carboxamide
CID 134452395
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
N-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 95483224
5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid
CID 81095292
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
N-benzyl-6-hydroxy-1,4-diazepane-1-carboxamide
CID 74251214
4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid
CID 122020091
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953

Frequently Asked Questions

What is the IUPAC name of 4-[(piperazine-1-carbonylamino)methyl]benzoic acid?
The IUPAC name of 4-[(piperazine-1-carbonylamino)methyl]benzoic acid (CID 61405049) is 4-[(piperazine-1-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(piperazine-1-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(piperazine-1-carbonylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N2CCNCC2)cc1.
What is the InChIKey of 4-[(piperazine-1-carbonylamino)methyl]benzoic acid?
The InChIKey is IDVLGXSFIWJEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c17-12(18)11-3-1-10(2-4-11)9-15-13(19)16-7-5-14-6-8-16/h1-4,14H,5-9H2,(H,15,19)(H,17,18).
What are the key properties of 4-[(piperazine-1-carbonylamino)methyl]benzoic acid?
4-[(piperazine-1-carbonylamino)methyl]benzoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(piperazine-1-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 61405049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).