ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate

C21H21NO2 — CID 175047738

IUPACethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\NC#CCc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H21NO2/c1-3-24-21(23)16-20(19-9-5-4-6-10-19)22-15-7-8-18-13-11-17(2)12-14-18/h4-6,9-14,16,22H,3,8H2,1-2H3/b20-16-
InChIKeyPKLKMBGZGGCNNP-SILNSSARSA-N
MW319.40 g/mol
LogP3.69
Rot. Bonds5

About ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate

ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate (PubChem CID 175047738) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate
PubChem CID175047738
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Nameethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\NC#CCc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H21NO2/c1-3-24-21(23)16-20(19-9-5-4-6-10-19)22-15-7-8-18-13-11-17(2)12-14-18/h4-6,9-14,16,22H,3,8H2,1-2H3/b20-16-
InChIKeyPKLKMBGZGGCNNP-SILNSSARSA-N
XLogP3.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
CID 101404500
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl (E)-3-phenyl-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 15456276
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate
CID 102593541
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate
CID 164679544
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)
CID 139148926
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate (CID 175047738) is ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate is CCOC(=O)/C=C(\NC#CCc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate?
The InChIKey is PKLKMBGZGGCNNP-SILNSSARSA-N. The full InChI is InChI=1S/C21H21NO2/c1-3-24-21(23)16-20(19-9-5-4-6-10-19)22-15-7-8-18-13-11-17(2)12-14-18/h4-6,9-14,16,22H,3,8H2,1-2H3/b20-16-.
What are the key properties of ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate?
ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate has a molecular weight of 319.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate is sourced from PubChem (CID 175047738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).