methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate

C17H17N3O3 — CID 1486062

IUPACmethyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate
SMILESCOC(=O)C(=CNc1ccccc1N)NC(=O)c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)15(11-19-14-10-6-5-9-13(14)18)20-16(21)12-7-3-2-4-8-12/h2-11,19H,18H2,1H3,(H,20,21)
InChIKeyGUEBDRFFUZXOCI-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.13
Rot. Bonds5

About methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate

methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate (PubChem CID 1486062) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate
PubChem CID1486062
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate
SMILESCOC(=O)C(=CNc1ccccc1N)NC(=O)c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)15(11-19-14-10-6-5-9-13(14)18)20-16(21)12-7-3-2-4-8-12/h2-11,19H,18H2,1H3,(H,20,21)
InChIKeyGUEBDRFFUZXOCI-UHFFFAOYSA-N
XLogP2.13
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(2-aminoanilino)-2-benzamidoprop-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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate?
The IUPAC name of methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate (CID 1486062) is methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate.
What is the SMILES notation for methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate?
The canonical SMILES for methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate is COC(=O)C(=CNc1ccccc1N)NC(=O)c1ccccc1.
What is the InChIKey of methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate?
The InChIKey is GUEBDRFFUZXOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-23-17(22)15(11-19-14-10-6-5-9-13(14)18)20-16(21)12-7-3-2-4-8-12/h2-11,19H,18H2,1H3,(H,20,21).
What are the key properties of methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate?
methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate has a molecular weight of 311.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate is sourced from PubChem (CID 1486062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).