[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C23H22N2O3 — CID 16608083

IUPAC[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCc1ccccc1CN(C)C(=O)COC(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C23H22N2O3/c1-17-7-3-4-8-20(17)15-25(2)21(26)16-28-22(27)13-12-19-10-5-9-18-11-6-14-24-23(18)19/h3-14H,15-16H2,1-2H3/b13-12+
InChIKeyLVHIBGGSCKMYDW-OUKQBFOZSA-N
MW374.44 g/mol
LogP3.76
Rot. Bonds6

About [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16608083) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16608083
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCc1ccccc1CN(C)C(=O)COC(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C23H22N2O3/c1-17-7-3-4-8-20(17)15-25(2)21(26)16-28-22(27)13-12-19-10-5-9-18-11-6-14-24-23(18)19/h3-14H,15-16H2,1-2H3/b13-12+
InChIKeyLVHIBGGSCKMYDW-OUKQBFOZSA-N
XLogP3.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16608083) is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is Cc1ccccc1CN(C)C(=O)COC(=O)/C=C/c1cccc2cccnc12.
What is the InChIKey of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is LVHIBGGSCKMYDW-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-17-7-3-4-8-20(17)15-25(2)21(26)16-28-22(27)13-12-19-10-5-9-18-11-6-14-24-23(18)19/h3-14H,15-16H2,1-2H3/b13-12+.
What are the key properties of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 374.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16608083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).