ethyl (Z)-3-(2-aminoanilino)but-2-enoate

C12H16N2O2 — CID 726041

IUPACethyl (Z)-3-(2-aminoanilino)but-2-enoate
SMILESCCOC(=O)/C=C(/C)Nc1ccccc1N
InChIInChI=1S/C12H16N2O2/c1-3-16-12(15)8-9(2)14-11-7-5-4-6-10(11)13/h4-8,14H,3,13H2,1-2H3/b9-8-
InChIKeyQIYDEADWGTUJTL-HJWRWDBZSA-N
MW220.27 g/mol
LogP2.15
Rot. Bonds4

About ethyl (Z)-3-(2-aminoanilino)but-2-enoate

ethyl (Z)-3-(2-aminoanilino)but-2-enoate (PubChem CID 726041) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl (Z)-3-(2-aminoanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-aminoanilino)but-2-enoate
PubChem CID726041
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Nameethyl (Z)-3-(2-aminoanilino)but-2-enoate
SMILESCCOC(=O)/C=C(/C)Nc1ccccc1N
InChIInChI=1S/C12H16N2O2/c1-3-16-12(15)8-9(2)14-11-7-5-4-6-10(11)13/h4-8,14H,3,13H2,1-2H3/b9-8-
InChIKeyQIYDEADWGTUJTL-HJWRWDBZSA-N
XLogP2.15
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-(2-aminoanilino)but-2-enoate 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 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 3671479
ethyl 4-amino-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
CID 2384405
AP-013/40848483
CID 4140507
2-Butenoic acid, 4-oxo-4-(phenylamino)-, methyl ester
CID 5368832
(3Z)-3-(1-anilinoethylidene)oxolan-2-one
CID 6249416
Ethyl 3-(4-fluoroanilino)crotonate
CID 5708448
ethyl (2Z)-2-cyano-2-(1H-quinoxalin-2-ylidene)acetate
CID 5600879
3,11-dimethyl-4,5,10,11-tetrahydropyrano[4,3-b][1,5]benzodiazepin-1(3H)-one
CID 3528549
2H-Pyran-2-one, 5,6-dihydro-6-methyl-4-(phenylamino)-
CID 6914717
4-Anilinofuran-2(5H)-one
CID 89645
Ethyl 3-anilinocrotonate
CID 735753
ethyl (Z)-3-anilinobut-2-enoate
CID 5399016

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2-aminoanilino)but-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-aminoanilino)but-2-enoate (CID 726041) is ethyl (Z)-3-(2-aminoanilino)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-aminoanilino)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-aminoanilino)but-2-enoate is CCOC(=O)/C=C(/C)Nc1ccccc1N.
What is the InChIKey of ethyl (Z)-3-(2-aminoanilino)but-2-enoate?
The InChIKey is QIYDEADWGTUJTL-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-16-12(15)8-9(2)14-11-7-5-4-6-10(11)13/h4-8,14H,3,13H2,1-2H3/b9-8-.
What are the key properties of ethyl (Z)-3-(2-aminoanilino)but-2-enoate?
ethyl (Z)-3-(2-aminoanilino)but-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-aminoanilino)but-2-enoate is sourced from PubChem (CID 726041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).