[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C19H25NO5 — CID 2346238

IUPAC[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C19H25NO5/c1-23-16-9-7-15(13-17(16)24-2)8-10-19(22)25-14-18(21)20-11-5-3-4-6-12-20/h7-10,13H,3-6,11-12,14H2,1-2H3/b10-8+
InChIKeyGXMPOZSMYXHJGO-CSKARUKUSA-N
MW347.41 g/mol
LogP2.66
Rot. Bonds6

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

[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 2346238) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID2346238
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C19H25NO5/c1-23-16-9-7-15(13-17(16)24-2)8-10-19(22)25-14-18(21)20-11-5-3-4-6-12-20/h7-10,13H,3-6,11-12,14H2,1-2H3/b10-8+
InChIKeyGXMPOZSMYXHJGO-CSKARUKUSA-N
XLogP2.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.66
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-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2371643
ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate
CID 4855736
ethyl 4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate
CID 8663471
(2-oxo-2-piperidin-1-ylethyl) 3-(4-fluorophenyl)prop-2-enoate
CID 5007426
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2642079
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 9287886
(2-morpholin-4-yl-2-oxoethyl) 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3968128
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71954136
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623889

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 2346238) is [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)N2CCCCCC2)cc1OC.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is GXMPOZSMYXHJGO-CSKARUKUSA-N. The full InChI is InChI=1S/C19H25NO5/c1-23-16-9-7-15(13-17(16)24-2)8-10-19(22)25-14-18(21)20-11-5-3-4-6-12-20/h7-10,13H,3-6,11-12,14H2,1-2H3/b10-8+.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 347.41 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2346238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).