ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate

C11H14N2O3 — CID 86009834

IUPACethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C11H14N2O3/c1-2-16-11(15)10(14)13-7-8-3-5-9(12)6-4-8/h3-6H,2,7,12H2,1H3,(H,13,14)
InChIKeyRWJTVDFDINYXJN-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.45
Rot. Bonds3

About ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate

ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate (PubChem CID 86009834) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate
PubChem CID86009834
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nameethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C11H14N2O3/c1-2-16-11(15)10(14)13-7-8-3-5-9(12)6-4-8/h3-6H,2,7,12H2,1H3,(H,13,14)
InChIKeyRWJTVDFDINYXJN-UHFFFAOYSA-N
XLogP0.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate 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-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate
CID 62532273
ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate
CID 168950734
N-[(4-aminophenyl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66477979
ethyl 2-oxo-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetate
CID 129285064
N,N'-bis[(4-ethoxyphenyl)methyl]oxamide
CID 125144939
ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid
CID 20833927
ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate
CID 70658842
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate
CID 115141983
ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate
CID 115141970
ethyl N-[(3,4-diaminophenyl)methyl]carbamate
CID 130366044

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate (CID 86009834) is ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate is CCOC(=O)C(=O)NCc1ccc(N)cc1.
What is the InChIKey of ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate?
The InChIKey is RWJTVDFDINYXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-2-16-11(15)10(14)13-7-8-3-5-9(12)6-4-8/h3-6H,2,7,12H2,1H3,(H,13,14).
What are the key properties of ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate?
ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate has a molecular weight of 222.24 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate is sourced from PubChem (CID 86009834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).