ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate

C18H19NO2 — CID 12848046

IUPACethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-3-21-18(20)13-17(15-7-5-4-6-8-15)19-16-11-9-14(2)10-12-16/h4-13,19H,3H2,1-2H3/b17-13-
InChIKeyRCIBQMSXXAULGY-LGMDPLHJSA-N
MW281.36 g/mol
LogP4.01
Rot. Bonds5

About ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate

ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate (PubChem CID 12848046) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate
PubChem CID12848046
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Nameethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-3-21-18(20)13-17(15-7-5-4-6-8-15)19-16-11-9-14(2)10-12-16/h4-13,19H,3H2,1-2H3/b17-13-
InChIKeyRCIBQMSXXAULGY-LGMDPLHJSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.01
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

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(Z)-isopropyl 2-oxo-4-phenyl-4-(p-tolylamino)but-3-enoate
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ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
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1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
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CID 10836492
4-(4-Methylanilino)-6-phenylpyran-2-one
CID 52918105
(E)-3-[3-(Cyclohexanecarbonyl-amino)-phenyl]-acrylic acid methyl ester
CID 10880703
2H-Pyran-2-one, 5,6-dihydro-6-methyl-4-(phenylamino)-
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Ethyl 3-anilinocrotonate
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CID 5399016

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate (CID 12848046) is ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate is CCOC(=O)/C=C(\Nc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate?
The InChIKey is RCIBQMSXXAULGY-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H19NO2/c1-3-21-18(20)13-17(15-7-5-4-6-8-15)19-16-11-9-14(2)10-12-16/h4-13,19H,3H2,1-2H3/b17-13-.
What are the key properties of ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate?
ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate has a molecular weight of 281.36 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate is sourced from PubChem (CID 12848046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).