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'}

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Related Compounds

methyl (Z)-2-benzamido-3-(2-hydroxyanilino)prop-2-enoate
CID 14443750
4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate
CID 158850152
methyl (E)-2-benzamido-3-(N-phenylanilino)prop-2-enoate
CID 66987424
methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450
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CID 10093206
methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate
CID 147672290
N-[(E)-3-(2-aminoanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 13185213
methyl (E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 1376034
methyl 2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 2836669
dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate
CID 158516534
dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate
CID 59187976
methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate
CID 2801441

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).