[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C20H27NO5 — CID 55310214

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)/C=C/c1ccc(OCC)c(OC)c1
InChIInChI=1S/C20H27NO5/c1-6-21(13-15(3)4)19(22)14-26-20(23)11-9-16-8-10-17(25-7-2)18(12-16)24-5/h8-12H,3,6-7,13-14H2,1-2,4-5H3/b11-9+
InChIKeyKQYLJLIGPXXLNI-PKNBQFBNSA-N
MW361.44 g/mol
LogP3.07
Rot. Bonds10

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 55310214) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID55310214
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)/C=C/c1ccc(OCC)c(OC)c1
InChIInChI=1S/C20H27NO5/c1-6-21(13-15(3)4)19(22)14-26-20(23)11-9-16-8-10-17(25-7-2)18(12-16)24-5/h8-12H,3,6-7,13-14H2,1-2,4-5H3/b11-9+
InChIKeyKQYLJLIGPXXLNI-PKNBQFBNSA-N
XLogP3.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-diethoxyphenyl)-N-ethyl-N-(2-methylprop-2-enyl)prop-2-enamide
CID 60592337
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 9458303
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253637
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 42404375
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 55316186
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7630650
ethyl (Z)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 92908749
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654147

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 55310214) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is C=C(C)CN(CC)C(=O)COC(=O)/C=C/c1ccc(OCC)c(OC)c1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is KQYLJLIGPXXLNI-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H27NO5/c1-6-21(13-15(3)4)19(22)14-26-20(23)11-9-16-8-10-17(25-7-2)18(12-16)24-5/h8-12H,3,6-7,13-14H2,1-2,4-5H3/b11-9+.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 361.44 g/mol, XLogP of 3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55310214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).