[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

C23H26N2O7 — CID 26966290

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)N(CCC(N)=O)c1ccccc1
InChIInChI=1S/C23H26N2O7/c1-29-18-14-20(31-3)19(30-2)13-16(18)9-10-23(28)32-15-22(27)25(12-11-21(24)26)17-7-5-4-6-8-17/h4-10,13-14H,11-12,15H2,1-3H3,(H2,24,26)/b10-9+
InChIKeyFRDYRYSYUNWPFJ-MDZDMXLPSA-N
MW442.47 g/mol
LogP2.18
Rot. Bonds11

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 26966290) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID26966290
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)N(CCC(N)=O)c1ccccc1
InChIInChI=1S/C23H26N2O7/c1-29-18-14-20(31-3)19(30-2)13-16(18)9-10-23(28)32-15-22(27)25(12-11-21(24)26)17-7-5-4-6-8-17/h4-10,13-14H,11-12,15H2,1-3H3,(H2,24,26)/b10-9+
InChIKeyFRDYRYSYUNWPFJ-MDZDMXLPSA-N
XLogP2.18
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24526575
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7788010
3-(N-[2-(4-acetyl-2-methoxyphenoxy)acetyl]anilino)propanamide
CID 46644938
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 27312565
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 27193783
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 24526856
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-benzoylbenzoate
CID 24526690
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 27192992
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2097828
[2-(N-ethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492923
[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 155530627

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (CID 26966290) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)N(CCC(N)=O)c1ccccc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is FRDYRYSYUNWPFJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-29-18-14-20(31-3)19(30-2)13-16(18)9-10-23(28)32-15-22(27)25(12-11-21(24)26)17-7-5-4-6-8-17/h4-10,13-14H,11-12,15H2,1-3H3,(H2,24,26)/b10-9+.
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 442.47 g/mol, XLogP of 2.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 26966290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).