[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C20H24N2O4 — CID 7861580

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C20H24N2O4/c1-22(20(15-21)12-4-3-5-13-20)18(23)14-26-19(24)11-8-16-6-9-17(25-2)10-7-16/h6-11H,3-5,12-14H2,1-2H3/b11-8+
InChIKeyXKPJMLXRNOKXQR-DHZHZOJOSA-N
MW356.42 g/mol
LogP2.94
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7861580) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7861580
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C20H24N2O4/c1-22(20(15-21)12-4-3-5-13-20)18(23)14-26-19(24)11-8-16-6-9-17(25-2)10-7-16/h6-11H,3-5,12-14H2,1-2H3/b11-8+
InChIKeyXKPJMLXRNOKXQR-DHZHZOJOSA-N
XLogP2.94
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.94
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-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764740
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313433
[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)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850961
2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethoxy]-4-methoxybenzamide
CID 47014349
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-phenoxyacetate
CID 7697673
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351902
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665614
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7364838
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861465
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 7861580) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is XKPJMLXRNOKXQR-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-22(20(15-21)12-4-3-5-13-20)18(23)14-26-19(24)11-8-16-6-9-17(25-2)10-7-16/h6-11H,3-5,12-14H2,1-2H3/b11-8+.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 356.42 g/mol, XLogP of 2.94, 6 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-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7861580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).