[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C23H26N2O5 — CID 26750295

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C23H26N2O5/c1-28-20-10-11-21(29-2)17(15-20)5-12-23(27)30-16-22(26)24-18-6-8-19(9-7-18)25-13-3-4-14-25/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,24,26)/b12-5+
InChIKeyHRPCEFWCEHRKRH-LFYBBSHMSA-N
MW410.47 g/mol
LogP3.50
Rot. Bonds8

About [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 26750295) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID26750295
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C23H26N2O5/c1-28-20-10-11-21(29-2)17(15-20)5-12-23(27)30-16-22(26)24-18-6-8-19(9-7-18)25-13-3-4-14-25/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,24,26)/b12-5+
InChIKeyHRPCEFWCEHRKRH-LFYBBSHMSA-N
XLogP3.50
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653984
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 5076449
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 4563686
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653938
[2-(3,4-difluoroanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653913
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200387
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 71954149
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2613632
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 9203566
2-(2,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 78804056
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949588
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949456

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 26750295) is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is HRPCEFWCEHRKRH-LFYBBSHMSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-28-20-10-11-21(29-2)17(15-20)5-12-23(27)30-16-22(26)24-18-6-8-19(9-7-18)25-13-3-4-14-25/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,24,26)/b12-5+.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 410.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 26750295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).