[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C22H20N2O4 — CID 16607784

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C=C/c2cccc3cccnc23)cc1
InChIInChI=1S/C22H20N2O4/c1-27-19-10-7-16(8-11-19)14-24-20(25)15-28-21(26)12-9-18-5-2-4-17-6-3-13-23-22(17)18/h2-13H,14-15H2,1H3,(H,24,25)/b12-9+
InChIKeyBJWQXFWQOVVPDA-FMIVXFBMSA-N
MW376.41 g/mol
LogP3.12
Rot. Bonds7

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16607784) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16607784
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C=C/c2cccc3cccnc23)cc1
InChIInChI=1S/C22H20N2O4/c1-27-19-10-7-16(8-11-19)14-24-20(25)15-28-21(26)12-9-18-5-2-4-17-6-3-13-23-22(17)18/h2-13H,14-15H2,1H3,(H,24,25)/b12-9+
InChIKeyBJWQXFWQOVVPDA-FMIVXFBMSA-N
XLogP3.12
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850324
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617886
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16607648
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617876
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3984156
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55562408
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3909538
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55509264
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607705

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16607784) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is COc1ccc(CNC(=O)COC(=O)/C=C/c2cccc3cccnc23)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is BJWQXFWQOVVPDA-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-27-19-10-7-16(8-11-19)14-24-20(25)15-28-21(26)12-9-18-5-2-4-17-6-3-13-23-22(17)18/h2-13H,14-15H2,1H3,(H,24,25)/b12-9+.
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16607784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).