ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate

C12H17N3O3 — CID 113332560

IUPACethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NCC(=O)NC)c1N
InChIInChI=1S/C12H17N3O3/c1-3-18-12(17)8-5-4-6-9(11(8)13)15-7-10(16)14-2/h4-6,15H,3,7,13H2,1-2H3,(H,14,16)
InChIKeyBBRKHUNAXIBNKY-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.60
Rot. Bonds5

About ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate

ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate (PubChem CID 113332560) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
PubChem CID113332560
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NCC(=O)NC)c1N
InChIInChI=1S/C12H17N3O3/c1-3-18-12(17)8-5-4-6-9(11(8)13)15-7-10(16)14-2/h4-6,15H,3,7,13H2,1-2H3,(H,14,16)
InChIKeyBBRKHUNAXIBNKY-UHFFFAOYSA-N
XLogP0.60
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate
CID 115545631
ethyl 2-[[2-(methylamino)-2-oxoethyl]amino]pyridine-3-carboxylate
CID 43310600
ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
CID 115546426
ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate
CID 114248563
methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
CID 113332567
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 115546612
ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
CID 113332759
2-(2-amino-3-sulfamoylanilino)-N-methylacetamide
CID 112674675
ethyl 2-amino-3-(2,6-dichloroanilino)benzoate
CID 115546399

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate (CID 113332560) is ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate is CCOC(=O)c1cccc(NCC(=O)NC)c1N.
What is the InChIKey of ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is BBRKHUNAXIBNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-18-12(17)8-5-4-6-9(11(8)13)15-7-10(16)14-2/h4-6,15H,3,7,13H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate?
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate has a molecular weight of 251.29 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113332560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).