ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate

C14H19N3O3 — CID 115546129

IUPACethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCNC(=O)C2C)c1N
InChIInChI=1S/C14H19N3O3/c1-3-20-14(19)10-5-4-6-11(12(10)15)17-8-7-16-13(18)9(17)2/h4-6,9H,3,7-8,15H2,1-2H3,(H,16,18)
InChIKeyZLPACUYENCDKKK-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.77
Rot. Bonds3

About ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate

ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate (PubChem CID 115546129) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate
PubChem CID115546129
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nameethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCNC(=O)C2C)c1N
InChIInChI=1S/C14H19N3O3/c1-3-20-14(19)10-5-4-6-11(12(10)15)17-8-7-16-13(18)9(17)2/h4-6,9H,3,7-8,15H2,1-2H3,(H,16,18)
InChIKeyZLPACUYENCDKKK-UHFFFAOYSA-N
XLogP0.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tolycaine
CID 72137
Ethyl N-ethylanthranilate
CID 61980
Ethyl 4-((2-(1-piperidinyl)acetyl)amino)benzoate
CID 3300
Ferrostatin-1
CID 4068248
Methyl 2-{[(1-cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino}benzoate
CID 2856288
5-[3-(Ethoxycarbonyl)-4-piperidinoanilino]-3,3-dimethyl-5-oxopentanoic acid
CID 2810818
4-[2-(3-Oxo-piperazin-2-yl)-acetylamino]-benzoic acid ethyl ester
CID 2956537
Piridocaine
CID 6875
Anthranilic acid, N-(dimethylcarbamoylmethyl)-, ethyl ester
CID 583524
2-{2-[4-(2-Methyl-benzoylamino)-piperidin-1-yl]-acetylamino}-benzoic acid methyl ester
CID 651058
Methyl 2-[[2-[4-[(4-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate
CID 651323
Methyl 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 667122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate?
The IUPAC name of ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate (CID 115546129) is ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate?
The canonical SMILES for ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate is CCOC(=O)c1cccc(N2CCNC(=O)C2C)c1N.
What is the InChIKey of ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate?
The InChIKey is ZLPACUYENCDKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-20-14(19)10-5-4-6-11(12(10)15)17-8-7-16-13(18)9(17)2/h4-6,9H,3,7-8,15H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate?
ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate has a molecular weight of 277.32 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate is sourced from PubChem (CID 115546129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).