ethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate

C19H21N3O3 — CID 177462492

IUPACethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)C(/C=N/Nc1ccc(C)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H21N3O3/c1-3-25-19(24)17(21-18(23)15-7-5-4-6-8-15)13-20-22-16-11-9-14(2)10-12-16/h4-13,17,22H,3H2,1-2H3,(H,21,23)/b20-13+
InChIKeyPFAWMZMKSGJPEX-DEDYPNTBSA-N
MW339.40 g/mol
LogP2.75
Rot. Bonds7

About ethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate

ethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate (PubChem CID 177462492) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate
PubChem CID177462492
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nameethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)C(/C=N/Nc1ccc(C)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H21N3O3/c1-3-25-19(24)17(21-18(23)15-7-5-4-6-8-15)13-20-22-16-11-9-14(2)10-12-16/h4-13,17,22H,3H2,1-2H3,(H,21,23)/b20-13+
InChIKeyPFAWMZMKSGJPEX-DEDYPNTBSA-N
XLogP2.75
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
CID 163362380
N-[(2S,3S)-3-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 9138580
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
ethyl 2-[(4-methylbenzoyl)amino]-4,4-diphenylbutanoate
CID 175573876
diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate
CID 138392491
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
ethyl 2-benzamido-2-(2,4,6-trimethylphenyl)acetate
CID 72736950
ethane;ethyl (2E)-2-(phenylhydrazinylidene)acetate
CID 90967313
2-ethoxy-2-(4-methylanilino)-1-phenylethanone
CID 13351406
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate?
The IUPAC name of ethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate (CID 177462492) is ethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate is CCOC(=O)C(/C=N/Nc1ccc(C)cc1)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate?
The InChIKey is PFAWMZMKSGJPEX-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-25-19(24)17(21-18(23)15-7-5-4-6-8-15)13-20-22-16-11-9-14(2)10-12-16/h4-13,17,22H,3H2,1-2H3,(H,21,23)/b20-13+.
What are the key properties of ethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate?
ethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate has a molecular weight of 339.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-2-benzamido-3-[(4-methylphenyl)hydrazinylidene]propanoate is sourced from PubChem (CID 177462492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).