2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid

C14H19N3O4 — CID 170861812

IUPAC2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
SMILESCN1CCN(CC(=O)c2cc(C(=O)O)c(N)cc2O)CC1
InChIInChI=1S/C14H19N3O4/c1-16-2-4-17(5-3-16)8-13(19)10-6-9(14(20)21)11(15)7-12(10)18/h6-7,18H,2-5,8,15H2,1H3,(H,20,21)
InChIKeyNGNSYGHHHIRWEI-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.10
Rot. Bonds4

About 2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid

2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid (PubChem CID 170861812) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
PubChem CID170861812
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
SMILESCN1CCN(CC(=O)c2cc(C(=O)O)c(N)cc2O)CC1
InChIInChI=1S/C14H19N3O4/c1-16-2-4-17(5-3-16)8-13(19)10-6-9(14(20)21)11(15)7-12(10)18/h6-7,18H,2-5,8,15H2,1H3,(H,20,21)
InChIKeyNGNSYGHHHIRWEI-UHFFFAOYSA-N
XLogP0.10
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862066
1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862157
1-(5-ethoxy-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862125
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
1-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862015
1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861545
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
1-(3-amino-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82164279
1-(2,5-dimethylfuran-3-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861107
1-(2-methoxy-4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 43794429
2-(4-methylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)ethanone
CID 51057854
1-(2,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93191408

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid?
The IUPAC name of 2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid (CID 170861812) is 2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid.
What is the SMILES notation for 2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid?
The canonical SMILES for 2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid is CN1CCN(CC(=O)c2cc(C(=O)O)c(N)cc2O)CC1.
What is the InChIKey of 2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid?
The InChIKey is NGNSYGHHHIRWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-16-2-4-17(5-3-16)8-13(19)10-6-9(14(20)21)11(15)7-12(10)18/h6-7,18H,2-5,8,15H2,1H3,(H,20,21).
What are the key properties of 2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid?
2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid is sourced from PubChem (CID 170861812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).