[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate

C20H29NO5 — CID 55423169

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)OC(C)C(=O)N2CCCCCC2)c1OC
InChIInChI=1S/C20H29NO5/c1-15(20(23)21-13-6-4-5-7-14-21)26-18(22)12-11-16-9-8-10-17(24-2)19(16)25-3/h8-10,15H,4-7,11-14H2,1-3H3
InChIKeyVWJLMDYPYKWJTC-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.97
Rot. Bonds7

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate (PubChem CID 55423169) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
PubChem CID55423169
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)OC(C)C(=O)N2CCCCCC2)c1OC
InChIInChI=1S/C20H29NO5/c1-15(20(23)21-13-6-4-5-7-14-21)26-18(22)12-11-16-9-8-10-17(24-2)19(16)25-3/h8-10,15H,4-7,11-14H2,1-3H3
InChIKeyVWJLMDYPYKWJTC-UHFFFAOYSA-N
XLogP2.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309259
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309290
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8955988
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55423168
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309237
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309288
(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9173596
ethyl (3R)-1-[3-(2,3-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014719
2-[(2-hydroxy-3-methoxyphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931889
1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone
CID 62225750
2-hydroxyethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563336
2-[2-(2-hydroxyethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 107713064

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate (CID 55423169) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate is COc1cccc(CCC(=O)OC(C)C(=O)N2CCCCCC2)c1OC.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?
The InChIKey is VWJLMDYPYKWJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-15(20(23)21-13-6-4-5-7-14-21)26-18(22)12-11-16-9-8-10-17(24-2)19(16)25-3/h8-10,15H,4-7,11-14H2,1-3H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate has a molecular weight of 363.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55423169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).