[1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

C19H19NO3 — CID 6072641

IUPAC[1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C19H19NO3/c1-14-8-11-17(12-9-14)20-19(22)15(2)23-18(21)13-10-16-6-4-3-5-7-16/h3-13,15H,1-2H3,(H,20,22)/b13-10+
InChIKeyFWIRVBAPKSAUOB-JLHYYAGUSA-N
MW309.37 g/mol
LogP3.58
Rot. Bonds5

About [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

[1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 6072641) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID6072641
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name[1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C19H19NO3/c1-14-8-11-17(12-9-14)20-19(22)15(2)23-18(21)13-10-16-6-4-3-5-7-16/h3-13,15H,1-2H3,(H,20,22)/b13-10+
InChIKeyFWIRVBAPKSAUOB-JLHYYAGUSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Oxanilic acid, 4-methyl-, ethyl ester
CID 140391
[2-(2,5-Dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2369102
N6-phenyl-4-methyl-2-oxo-2H-pyran-6-carboxamide
CID 2739567
2,2'-oxybis[N-(4-methylphenyl)acetamide]
CID 3391212
Isopropyl 4-[(4-methylphenyl)amino]-2-oxo-4-phenyl-3-butenoate
CID 2904966
N-(4-butylphenyl)-2-ethoxyacetamide
CID 2162873
[2-(4-Tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2337962
[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347750
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2437214
[2-(2-Butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 4384517
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6293464

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (CID 6072641) is [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is Cc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is FWIRVBAPKSAUOB-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14-8-11-17(12-9-14)20-19(22)15(2)23-18(21)13-10-16-6-4-3-5-7-16/h3-13,15H,1-2H3,(H,20,22)/b13-10+.
What are the key properties of [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
[1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 309.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6072641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).