[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C20H22N2O3 — CID 55521835

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C20H22N2O3/c1-4-22(13-15(2)3)18(23)14-25-19(24)11-10-17-8-5-7-16-9-6-12-21-20(16)17/h5-12H,2,4,13-14H2,1,3H3/b11-10+
InChIKeyWWUBDDLBOJQDPB-ZHACJKMWSA-N
MW338.41 g/mol
LogP3.22
Rot. Bonds7

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 55521835) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID55521835
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C20H22N2O3/c1-4-22(13-15(2)3)18(23)14-25-19(24)11-10-17-8-5-7-16-9-6-12-21-20(16)17/h5-12H,2,4,13-14H2,1,3H3/b11-10+
InChIKeyWWUBDDLBOJQDPB-ZHACJKMWSA-N
XLogP3.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607788
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16607648
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608083
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55507013
cyanomethyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607642
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607710
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741
(E)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-quinolin-8-ylprop-2-enamide
CID 18152783
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 55310214
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607784

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 55521835) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is C=C(C)CN(CC)C(=O)COC(=O)/C=C/c1cccc2cccnc12.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is WWUBDDLBOJQDPB-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-4-22(13-15(2)3)18(23)14-25-19(24)11-10-17-8-5-7-16-9-6-12-21-20(16)17/h5-12H,2,4,13-14H2,1,3H3/b11-10+.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 338.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 55521835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).