3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one

C21H24N2O2 — CID 696542

IUPAC3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one
SMILESCCOc1ccc2[nH]c(C)c(CN(C)Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C21H24N2O2/c1-4-25-17-10-11-20-18(12-17)21(24)19(15(2)22-20)14-23(3)13-16-8-6-5-7-9-16/h5-12H,4,13-14H2,1-3H3,(H,22,24)
InChIKeyPKCUHGLQEIXMIJ-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.87
Rot. Bonds6

About 3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one

3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one (PubChem CID 696542) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one
PubChem CID696542
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one
SMILESCCOc1ccc2[nH]c(C)c(CN(C)Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C21H24N2O2/c1-4-25-17-10-11-20-18(12-17)21(24)19(15(2)22-20)14-23(3)13-16-8-6-5-7-9-16/h5-12H,4,13-14H2,1-3H3,(H,22,24)
InChIKeyPKCUHGLQEIXMIJ-UHFFFAOYSA-N
XLogP3.87
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one?
The IUPAC name of 3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one (CID 696542) is 3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one is CCOc1ccc2[nH]c(C)c(CN(C)Cc3ccccc3)c(=O)c2c1.
What is the InChIKey of 3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one?
The InChIKey is PKCUHGLQEIXMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-4-25-17-10-11-20-18(12-17)21(24)19(15(2)22-20)14-23(3)13-16-8-6-5-7-9-16/h5-12H,4,13-14H2,1-3H3,(H,22,24).
What are the key properties of 3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one?
3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one has a molecular weight of 336.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)amino]methyl]-6-ethoxy-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 696542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).