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

C17H17NO2 — CID 44513300

IUPACmethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
SMILESCOC(=O)/C=C(/NCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)12-16(15-10-6-3-7-11-15)18-13-14-8-4-2-5-9-14/h2-12,18H,13H2,1H3/b16-12+
InChIKeyVBLUQSPYKVOHRP-FOWTUZBSSA-N
MW267.33 g/mol
LogP2.99
Rot. Bonds5

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

methyl (E)-3-(benzylamino)-3-phenylprop-2-enoate (PubChem CID 44513300) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl (E)-3-(benzylamino)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
PubChem CID44513300
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Namemethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
SMILESCOC(=O)/C=C(/NCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)12-16(15-10-6-3-7-11-15)18-13-14-8-4-2-5-9-14/h2-12,18H,13H2,1H3/b16-12+
InChIKeyVBLUQSPYKVOHRP-FOWTUZBSSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.99
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

4-(Benzylamino)-1-oxaspiro[4.5]dec-3-en-2-one
CID 684171
Benzenemethanamine, N-(phenylmethyl)-, acetate (1:1)
CID 174893
Methyl 5-(benzylcarbamoyl)-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 874068
4-(cyclohexylamino)-6-[(E)-2-phenylethenyl]pyran-2-one
CID 54584086
(3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one
CID 11469996
methyl (E)-3-(1-benzyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
CID 44202079
ethyl 1-benzyl-4-(benzylamino)-5-oxo-2H-pyrrole-3-carboxylate
CID 44204271
4-[(1-Phenylethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 2851262
(z)-Ethyl 3-(benzylamino)but-2-enoate
CID 11117536
Cinnamic acid, beta-(1-pyrrolidinyl)phenethyl ester, hydrochloride
CID 6435779
2-(N-Benzyl-N-methylamino)ethyl 3-amino-2-butenoate
CID 12529188
4-[2-[(3-Oxo-1-phenylbut-1-enyl)amino]ethylamino]-4-phenylbut-3-en-2-one
CID 600053

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(benzylamino)-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-3-(benzylamino)-3-phenylprop-2-enoate (CID 44513300) is methyl (E)-3-(benzylamino)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(benzylamino)-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(benzylamino)-3-phenylprop-2-enoate is COC(=O)/C=C(/NCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (E)-3-(benzylamino)-3-phenylprop-2-enoate?
The InChIKey is VBLUQSPYKVOHRP-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H17NO2/c1-20-17(19)12-16(15-10-6-3-7-11-15)18-13-14-8-4-2-5-9-14/h2-12,18H,13H2,1H3/b16-12+.
What are the key properties of methyl (E)-3-(benzylamino)-3-phenylprop-2-enoate?
methyl (E)-3-(benzylamino)-3-phenylprop-2-enoate has a molecular weight of 267.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(benzylamino)-3-phenylprop-2-enoate is sourced from PubChem (CID 44513300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).