[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C19H22N2O5 — CID 7668943

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC2(C#N)CCCC2)cc1OC
InChIInChI=1S/C19H22N2O5/c1-24-15-7-5-14(11-16(15)25-2)6-8-18(23)26-12-17(22)21-19(13-20)9-3-4-10-19/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22)/b8-6+
InChIKeyGLWAOIDJGRQUDE-SOFGYWHQSA-N
MW358.39 g/mol
LogP2.21
Rot. Bonds7

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 7668943) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID7668943
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC2(C#N)CCCC2)cc1OC
InChIInChI=1S/C19H22N2O5/c1-24-15-7-5-14(11-16(15)25-2)6-8-18(23)26-12-17(22)21-19(13-20)9-3-4-10-19/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22)/b8-6+
InChIKeyGLWAOIDJGRQUDE-SOFGYWHQSA-N
XLogP2.21
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757654
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665351
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904349
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892674
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7857617
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663119
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780709
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate
CID 31400150
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4253558
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501246
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 7668943) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)NC2(C#N)CCCC2)cc1OC.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is GLWAOIDJGRQUDE-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-24-15-7-5-14(11-16(15)25-2)6-8-18(23)26-12-17(22)21-19(13-20)9-3-4-10-19/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22)/b8-6+.
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 358.39 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7668943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).