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

C19H22N2O3 — CID 7861010

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccccc1)C1(C#N)CCCCC1
InChIInChI=1S/C19H22N2O3/c1-21(19(15-20)12-6-3-7-13-19)17(22)14-24-18(23)11-10-16-8-4-2-5-9-16/h2,4-5,8-11H,3,6-7,12-14H2,1H3/b11-10+
InChIKeyOTOXAMMIOHEOGS-ZHACJKMWSA-N
MW326.40 g/mol
LogP2.93
Rot. Bonds5

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

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 7861010) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID7861010
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccccc1)C1(C#N)CCCCC1
InChIInChI=1S/C19H22N2O3/c1-21(19(15-20)12-6-3-7-13-19)17(22)14-24-18(23)11-10-16-8-4-2-5-9-16/h2,4-5,8-11H,3,6-7,12-14H2,1H3/b11-10+
InChIKeyOTOXAMMIOHEOGS-ZHACJKMWSA-N
XLogP2.93
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)prop-2-enoate
CID 7861580
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764740
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850961
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 6219634
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313433
[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
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7857617
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727568
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7364838
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate
CID 9329399
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 40698431

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 7861010) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is CN(C(=O)COC(=O)/C=C/c1ccccc1)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is OTOXAMMIOHEOGS-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-21(19(15-20)12-6-3-7-13-19)17(22)14-24-18(23)11-10-16-8-4-2-5-9-16/h2,4-5,8-11H,3,6-7,12-14H2,1H3/b11-10+.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 326.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7861010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).