[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C24H26N2O5 — CID 7186637

IUPAC[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccc(C)c(C)c2)ccc1OCC#N
InChIInChI=1S/C24H26N2O5/c1-16-5-8-20(13-17(16)2)18(3)26-23(27)15-31-24(28)10-7-19-6-9-21(30-12-11-25)22(14-19)29-4/h5-10,13-14,18H,12,15H2,1-4H3,(H,26,27)/b10-7+/t18-/m1/s1
InChIKeyIDHUZIGJZDJKMO-RUJXFNLJSA-N
MW422.48 g/mol
LogP3.65
Rot. Bonds9

About [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 7186637) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID7186637
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccc(C)c(C)c2)ccc1OCC#N
InChIInChI=1S/C24H26N2O5/c1-16-5-8-20(13-17(16)2)18(3)26-23(27)15-31-24(28)10-7-19-6-9-21(30-12-11-25)22(14-19)29-4/h5-10,13-14,18H,12,15H2,1-4H3,(H,26,27)/b10-7+/t18-/m1/s1
InChIKeyIDHUZIGJZDJKMO-RUJXFNLJSA-N
XLogP3.65
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.65
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-(tert-butylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3634458
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907752
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186665
[2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42969974
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186767
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2470172
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882352
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767039
(3,4-dimethylphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 9097158
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253682
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3461741

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 7186637) is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccc(C)c(C)c2)ccc1OCC#N.
What is the InChIKey of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is IDHUZIGJZDJKMO-RUJXFNLJSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-16-5-8-20(13-17(16)2)18(3)26-23(27)15-31-24(28)10-7-19-6-9-21(30-12-11-25)22(14-19)29-4/h5-10,13-14,18H,12,15H2,1-4H3,(H,26,27)/b10-7+/t18-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 422.48 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 7186637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).