[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C21H26N2O4 — CID 7850961

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C21H26N2O4/c1-3-26-18-10-6-5-9-17(18)11-12-20(25)27-15-19(24)23(2)21(16-22)13-7-4-8-14-21/h5-6,9-12H,3-4,7-8,13-15H2,1-2H3/b12-11+
InChIKeyIEUWOFLJYRCVFC-VAWYXSNFSA-N
MW370.45 g/mol
LogP3.33
Rot. Bonds7

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 7850961) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID7850961
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C21H26N2O4/c1-3-26-18-10-6-5-9-17(18)11-12-20(25)27-15-19(24)23(2)21(16-22)13-7-4-8-14-21/h5-6,9-12H,3-4,7-8,13-15H2,1-2H3/b12-11+
InChIKeyIEUWOFLJYRCVFC-VAWYXSNFSA-N
XLogP3.33
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7861010
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 6219634
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861580
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313433
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850796
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764740
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-phenoxyacetate
CID 7697673
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675348
(E)-N-(1-cyanocyclobutyl)-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 47445751
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 18285096
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 9487687
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate
CID 9329399

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 7850961) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)OCC(=O)N(C)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is IEUWOFLJYRCVFC-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-26-18-10-6-5-9-17(18)11-12-20(25)27-15-19(24)23(2)21(16-22)13-7-4-8-14-21/h5-6,9-12H,3-4,7-8,13-15H2,1-2H3/b12-11+.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 370.45 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7850961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).