ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate

C18H19NO2 — CID 101404500

IUPACethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/NCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-21-18(20)13-17(16-11-7-4-8-12-16)19-14-15-9-5-3-6-10-15/h3-13,19H,2,14H2,1H3/b17-13+
InChIKeyBDDUBSXHBUNFBW-GHRIWEEISA-N
MW281.36 g/mol
LogP3.38
Rot. Bonds6

About ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate

ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate (PubChem CID 101404500) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
PubChem CID101404500
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Nameethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/NCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-21-18(20)13-17(16-11-7-4-8-12-16)19-14-15-9-5-3-6-10-15/h3-13,19H,2,14H2,1H3/b17-13+
InChIKeyBDDUBSXHBUNFBW-GHRIWEEISA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.38
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

ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate
CID 102593541
(E)-N-benzyl-3-ethoxy-3-hydroxyprop-2-enamide
CID 135040365
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
benzene;ethyl N-benzylcarbamate
CID 67715166
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
(Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one
CID 101098623
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl (Z)-3-[3-(4-methylphenyl)prop-1-ynylamino]-3-phenylprop-2-enoate
CID 175047738
ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate (CID 101404500) is ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate is CCOC(=O)/C=C(/NCc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate?
The InChIKey is BDDUBSXHBUNFBW-GHRIWEEISA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-21-18(20)13-17(16-11-7-4-8-12-16)19-14-15-9-5-3-6-10-15/h3-13,19H,2,14H2,1H3/b17-13+.
What are the key properties of ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate?
ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate has a molecular weight of 281.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate is sourced from PubChem (CID 101404500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).