ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate

C28H32N2O3 — CID 162400193

IUPACethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1/N=C/C=C/C1(CC)CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C28H32N2O3/c1-3-28(19-11-21-30(27(28)32)22-23-12-6-5-7-13-23)18-10-20-29-25-15-9-8-14-24(25)16-17-26(31)33-4-2/h5-10,12-18,20H,3-4,11,19,21-22H2,1-2H3/b17-16+,18-10+,29-20+
InChIKeyZBIYEPTZGOUXOK-JSDPIAGBSA-N
MW444.58 g/mol
LogP5.74
Rot. Bonds9

About ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate

ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate (PubChem CID 162400193) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate
PubChem CID162400193
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Nameethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1/N=C/C=C/C1(CC)CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C28H32N2O3/c1-3-28(19-11-21-30(27(28)32)22-23-12-6-5-7-13-23)18-10-20-29-25-15-9-8-14-24(25)16-17-26(31)33-4-2/h5-10,12-18,20H,3-4,11,19,21-22H2,1-2H3/b17-16+,18-10+,29-20+
InChIKeyZBIYEPTZGOUXOK-JSDPIAGBSA-N
XLogP5.74
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate
CID 122384978
(3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one
CID 154732556
ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
CID 10378598
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 169480338
(4R,5R)-7-benzyl-4-hydroxy-4-methyl-7-azaspiro[4.5]decan-6-one
CID 102522516
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
CID 66897623
ethyl 2-[(3R)-3-benzyl-3-hydroxy-2-oxopiperidin-1-yl]acetate
CID 100949445
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate (CID 162400193) is ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccccc1/N=C/C=C/C1(CC)CCCN(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate?
The InChIKey is ZBIYEPTZGOUXOK-JSDPIAGBSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-3-28(19-11-21-30(27(28)32)22-23-12-6-5-7-13-23)18-10-20-29-25-15-9-8-14-24(25)16-17-26(31)33-4-2/h5-10,12-18,20H,3-4,11,19,21-22H2,1-2H3/b17-16+,18-10+,29-20+.
What are the key properties of ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate has a molecular weight of 444.58 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 162400193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).