[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate

C22H25NO5 — CID 3403201

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(C=CC(=O)OCC(=O)NCCCc2ccccc2)c1OC
InChIInChI=1S/C22H25NO5/c1-26-19-12-6-11-18(22(19)27-2)13-14-21(25)28-16-20(24)23-15-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-14H,7,10,15-16H2,1-2H3,(H,23,24)
InChIKeyLZPAAJIWIQQWFB-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.01
Rot. Bonds10

About [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 3403201) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID3403201
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(C=CC(=O)OCC(=O)NCCCc2ccccc2)c1OC
InChIInChI=1S/C22H25NO5/c1-26-19-12-6-11-18(22(19)27-2)13-14-21(25)28-16-20(24)23-15-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-14H,7,10,15-16H2,1-2H3,(H,23,24)
InChIKeyLZPAAJIWIQQWFB-UHFFFAOYSA-N
XLogP3.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7628591
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491472
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2365056
ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate
CID 3928760
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8872590
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491471
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587215
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491470
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587262
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541348
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46668625

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 3403201) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(C=CC(=O)OCC(=O)NCCCc2ccccc2)c1OC.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is LZPAAJIWIQQWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-26-19-12-6-11-18(22(19)27-2)13-14-21(25)28-16-20(24)23-15-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-14H,7,10,15-16H2,1-2H3,(H,23,24).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 383.44 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3403201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).