[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

C25H29NO6 — CID 31639334

IUPAC[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C25H29NO6/c1-29-20-15-22(31-3)21(30-2)14-18(20)10-11-24(28)32-16-23(27)26-17-25(12-7-13-25)19-8-5-4-6-9-19/h4-6,8-11,14-15H,7,12-13,16-17H2,1-3H3,(H,26,27)/b11-10+
InChIKeyYRGOYLBJCMAERF-ZHACJKMWSA-N
MW439.51 g/mol
LogP3.51
Rot. Bonds10

About [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 31639334) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID31639334
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C25H29NO6/c1-29-20-15-22(31-3)21(30-2)14-18(20)10-11-24(28)32-16-23(27)26-17-25(12-7-13-25)19-8-5-4-6-9-19/h4-6,8-11,14-15H,7,12-13,16-17H2,1-3H3,(H,26,27)/b11-10+
InChIKeyYRGOYLBJCMAERF-ZHACJKMWSA-N
XLogP3.51
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 55525556
methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate
CID 31260462
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-methoxy-5-methylbenzoate
CID 34305470
2-(2-methoxyphenoxy)-N-[(1-phenylcyclopentyl)methyl]acetamide
CID 18128274
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55523316
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 46794077
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 42985007
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2603030
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 5-methylthiophene-2-carboxylate
CID 30407713
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 30238743
4-amino-3-methoxy-N-[(1-phenylcyclobutyl)methyl]butanamide
CID 120587665
1-(2,4-dimethoxyphenyl)-3-[(1-phenylcyclobutyl)methyl]urea
CID 113214996

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (CID 31639334) is [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)NCC1(c2ccccc2)CCC1.
What is the InChIKey of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is YRGOYLBJCMAERF-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H29NO6/c1-29-20-15-22(31-3)21(30-2)14-18(20)10-11-24(28)32-16-23(27)26-17-25(12-7-13-25)19-8-5-4-6-9-19/h4-6,8-11,14-15H,7,12-13,16-17H2,1-3H3,(H,26,27)/b11-10+.
What are the key properties of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 439.51 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 31639334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).