5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid

C14H18ClN3O3 — CID 107196321

IUPAC5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2c(Cl)cc(N)cc2C(=O)O)C(C)(C)C1=O
InChIInChI=1S/C14H18ClN3O3/c1-14(2)13(21)17(3)4-5-18(14)11-9(12(19)20)6-8(16)7-10(11)15/h6-7H,4-5,16H2,1-3H3,(H,19,20)
InChIKeyZQEABKDGSPLZLU-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.68
Rot. Bonds2

About 5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid

5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid (PubChem CID 107196321) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid
PubChem CID107196321
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2c(Cl)cc(N)cc2C(=O)O)C(C)(C)C1=O
InChIInChI=1S/C14H18ClN3O3/c1-14(2)13(21)17(3)4-5-18(14)11-9(12(19)20)6-8(16)7-10(11)15/h6-7H,4-5,16H2,1-3H3,(H,19,20)
InChIKeyZQEABKDGSPLZLU-UHFFFAOYSA-N
XLogP1.68
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.68
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

4-(5-amino-2,3-dichlorobenzoyl)-1,3,3-trimethylpiperazin-2-one
CID 107185544
5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
CID 107196307
4-(4-acetyl-3-aminophenyl)-1,3,3-trimethylpiperazin-2-one
CID 104529030
ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate
CID 107195801
4-(5-amino-2-methylbenzoyl)-1,3,3-trimethylpiperazin-2-one;hydrochloride
CID 120635811
5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107195975
4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one
CID 116736119
4-(2-aminopyrimidin-4-yl)-1,3,3-trimethylpiperazin-2-one
CID 80854480
5-amino-3-chloro-2-(4-chloropyrazol-1-yl)benzoic acid
CID 107197071
5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid
CID 107195739
5-amino-3-chloro-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)benzoic acid
CID 107195778
4-(3-amino-2-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one
CID 115930608

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid (CID 107196321) is 5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid is CN1CCN(c2c(Cl)cc(N)cc2C(=O)O)C(C)(C)C1=O.
What is the InChIKey of 5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid?
The InChIKey is ZQEABKDGSPLZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-14(2)13(21)17(3)4-5-18(14)11-9(12(19)20)6-8(16)7-10(11)15/h6-7H,4-5,16H2,1-3H3,(H,19,20).
What are the key properties of 5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid?
5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid has a molecular weight of 311.77 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid is sourced from PubChem (CID 107196321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).