[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

C22H27N3O5 — CID 8880486

IUPAC[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)N(C)CC(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H27N3O5/c1-16(2)18-6-4-17(5-7-18)12-19(13-23)22(28)30-15-21(27)24(3)14-20(26)25-8-10-29-11-9-25/h4-7,12,16H,8-11,14-15H2,1-3H3/b19-12+
InChIKeyRCPOEEXOAXHZRB-XDHOZWIPSA-N
MW413.47 g/mol
LogP1.58
Rot. Bonds7

About [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 8880486) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID8880486
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)N(C)CC(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H27N3O5/c1-16(2)18-6-4-17(5-7-18)12-19(13-23)22(28)30-15-21(27)24(3)14-20(26)25-8-10-29-11-9-25/h4-7,12,16H,8-11,14-15H2,1-3H3/b19-12+
InChIKeyRCPOEEXOAXHZRB-XDHOZWIPSA-N
XLogP1.58
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880488
(2-morpholin-4-yl-2-oxoethyl) (Z)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 2416623
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880449
2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880237
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580725
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580785
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880362
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809191
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506388
[2-(4-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580872

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 8880486) is [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is CC(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)N(C)CC(=O)N2CCOCC2)cc1.
What is the InChIKey of [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is RCPOEEXOAXHZRB-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-16(2)18-6-4-17(5-7-18)12-19(13-23)22(28)30-15-21(27)24(3)14-20(26)25-8-10-29-11-9-25/h4-7,12,16H,8-11,14-15H2,1-3H3/b19-12+.
What are the key properties of [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 413.47 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 8880486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).