4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid

C13H17N3O3 — CID 54888081

IUPAC4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
SMILESCC(=O)N1CCN(c2ccc(C(=O)O)cc2N)CC1
InChIInChI=1S/C13H17N3O3/c1-9(17)15-4-6-16(7-5-15)12-3-2-10(13(18)19)8-11(12)14/h2-3,8H,4-7,14H2,1H3,(H,18,19)
InChIKeyKTXBNNXDSFQTRR-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.64
Rot. Bonds2

About 4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid

4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid (PubChem CID 54888081) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
PubChem CID54888081
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
SMILESCC(=O)N1CCN(c2ccc(C(=O)O)cc2N)CC1
InChIInChI=1S/C13H17N3O3/c1-9(17)15-4-6-16(7-5-15)12-3-2-10(13(18)19)8-11(12)14/h2-3,8H,4-7,14H2,1H3,(H,18,19)
InChIKeyKTXBNNXDSFQTRR-UHFFFAOYSA-N
XLogP0.64
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 ≤ 50.64
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-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
CID 53214082
3-amino-4-(3-methylazetidin-1-yl)benzoic acid
CID 79688779
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513
3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid
CID 61443681
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 107877589
1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 99770504
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
3-amino-N,N-dimethyl-4-(4-methylpiperazin-1-yl)benzamide
CID 82990188
3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid
CID 84698468
methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
CID 89310789

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid (CID 54888081) is 4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid is CC(=O)N1CCN(c2ccc(C(=O)O)cc2N)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid?
The InChIKey is KTXBNNXDSFQTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9(17)15-4-6-16(7-5-15)12-3-2-10(13(18)19)8-11(12)14/h2-3,8H,4-7,14H2,1H3,(H,18,19).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid?
4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid is sourced from PubChem (CID 54888081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).