3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid

C24H26N4O2 — CID 150508917

IUPAC3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1Nc1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H26N4O2/c25-22-15-19(24(29)30)9-10-23(22)26-20-7-4-8-21(16-20)28-13-11-27(12-14-28)17-18-5-2-1-3-6-18/h1-10,15-16,26H,11-14,17,25H2,(H,29,30)
InChIKeyHZKOGZYLGRKEOD-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.03
Rot. Bonds6

About 3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid

3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid (PubChem CID 150508917) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid
PubChem CID150508917
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1Nc1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H26N4O2/c25-22-15-19(24(29)30)9-10-23(22)26-20-7-4-8-21(16-20)28-13-11-27(12-14-28)17-18-5-2-1-3-6-18/h1-10,15-16,26H,11-14,17,25H2,(H,29,30)
InChIKeyHZKOGZYLGRKEOD-UHFFFAOYSA-N
XLogP4.03
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-3H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate
CID 90732041
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate
CID 67485395
2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-5H-1,3-oxazol-5-yl)methyl]piperazin-1-yl]anilino]benzoate
CID 22330127
tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
CID 138620623
2-methoxyethyl 3-amino-4-[3-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]anilino]benzoate
CID 67484831
3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
CID 110452600
3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 67507474
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid
CID 141030273
[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid
CID 21274449
N-[[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108907

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid?
The IUPAC name of 3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid (CID 150508917) is 3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid.
What is the SMILES notation for 3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid?
The canonical SMILES for 3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid is Nc1cc(C(=O)O)ccc1Nc1cccc(N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid?
The InChIKey is HZKOGZYLGRKEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c25-22-15-19(24(29)30)9-10-23(22)26-20-7-4-8-21(16-20)28-13-11-27(12-14-28)17-18-5-2-1-3-6-18/h1-10,15-16,26H,11-14,17,25H2,(H,29,30).
What are the key properties of 3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid?
3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid has a molecular weight of 402.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid is sourced from PubChem (CID 150508917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).