[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

C22H23N3O3 — CID 6219634

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccc2ccccc2n1)C1(C#N)CCCCC1
InChIInChI=1S/C22H23N3O3/c1-25(22(16-23)13-5-2-6-14-22)20(26)15-28-21(27)12-11-18-10-9-17-7-3-4-8-19(17)24-18/h3-4,7-12H,2,5-6,13-15H2,1H3/b12-11+
InChIKeyMNJVZTUWODXXSC-VAWYXSNFSA-N
MW377.44 g/mol
LogP3.48
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 6219634) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID6219634
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccc2ccccc2n1)C1(C#N)CCCCC1
InChIInChI=1S/C22H23N3O3/c1-25(22(16-23)13-5-2-6-14-22)20(26)15-28-21(27)12-11-18-10-9-17-7-3-4-8-19(17)24-18/h3-4,7-12H,2,5-6,13-15H2,1H3/b12-11+
InChIKeyMNJVZTUWODXXSC-VAWYXSNFSA-N
XLogP3.48
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.48
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-(4-methoxyphenyl)prop-2-enoate
CID 7861580
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850961
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313433
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 43026274
[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] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727568
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 24571166
[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795843
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326296
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351902

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 6219634) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is CN(C(=O)COC(=O)/C=C/c1ccc2ccccc2n1)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is MNJVZTUWODXXSC-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-25(22(16-23)13-5-2-6-14-22)20(26)15-28-21(27)12-11-18-10-9-17-7-3-4-8-19(17)24-18/h3-4,7-12H,2,5-6,13-15H2,1H3/b12-11+.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 377.44 g/mol, XLogP of 3.48, 5 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-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 6219634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).