[2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C29H28N2O5 — CID 42969974

IUPAC[2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCCC(c2ccccc2)c2ccccc2)ccc1OCC#N
InChIInChI=1S/C29H28N2O5/c1-34-27-20-22(12-14-26(27)35-19-17-30)13-15-29(33)36-21-28(32)31-18-16-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,20,25H,16,18-19,21H2,1H3,(H,31,32)/b15-13+
InChIKeyBMUPBZAVMJRONK-FYWRMAATSA-N
MW484.55 g/mol
LogP4.49
Rot. Bonds12

About [2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 42969974) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID42969974
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCCC(c2ccccc2)c2ccccc2)ccc1OCC#N
InChIInChI=1S/C29H28N2O5/c1-34-27-20-22(12-14-26(27)35-19-17-30)13-15-29(33)36-21-28(32)31-18-16-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,20,25H,16,18-19,21H2,1H3,(H,31,32)/b15-13+
InChIKeyBMUPBZAVMJRONK-FYWRMAATSA-N
XLogP4.49
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186665
[2-(tert-butylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3634458
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 5193256
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186637
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2470172
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3995694
[(1S)-1,2-diphenylethyl] (Z)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97435275
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186767
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7627760
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2402513
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2478298

Frequently Asked Questions

What is the IUPAC name of [2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 42969974) is [2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NCCC(c2ccccc2)c2ccccc2)ccc1OCC#N.
What is the InChIKey of [2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is BMUPBZAVMJRONK-FYWRMAATSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-34-27-20-22(12-14-26(27)35-19-17-30)13-15-29(33)36-21-28(32)31-18-16-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,20,25H,16,18-19,21H2,1H3,(H,31,32)/b15-13+.
What are the key properties of [2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 484.55 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 42969974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).