2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one

C28H30N2O2 — CID 20931393

IUPAC2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one
SMILESCCOc1ccc(CN(Cc2ccccc2)Cc2cc(=O)c3ccc(C)c(C)c3[nH]2)cc1
InChIInChI=1S/C28H30N2O2/c1-4-32-25-13-11-23(12-14-25)18-30(17-22-8-6-5-7-9-22)19-24-16-27(31)26-15-10-20(2)21(3)28(26)29-24/h5-16H,4,17-19H2,1-3H3,(H,29,31)
InChIKeyYQQFUUWMJFUCEH-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.75
Rot. Bonds8

About 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one

2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one (PubChem CID 20931393) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one
PubChem CID20931393
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one
SMILESCCOc1ccc(CN(Cc2ccccc2)Cc2cc(=O)c3ccc(C)c(C)c3[nH]2)cc1
InChIInChI=1S/C28H30N2O2/c1-4-32-25-13-11-23(12-14-25)18-30(17-22-8-6-5-7-9-22)19-24-16-27(31)26-15-10-20(2)21(3)28(26)29-24/h5-16H,4,17-19H2,1-3H3,(H,29,31)
InChIKeyYQQFUUWMJFUCEH-UHFFFAOYSA-N
XLogP5.75
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one (CID 20931393) is 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one is CCOc1ccc(CN(Cc2ccccc2)Cc2cc(=O)c3ccc(C)c(C)c3[nH]2)cc1.
What is the InChIKey of 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one?
The InChIKey is YQQFUUWMJFUCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-4-32-25-13-11-23(12-14-25)18-30(17-22-8-6-5-7-9-22)19-24-16-27(31)26-15-10-20(2)21(3)28(26)29-24/h5-16H,4,17-19H2,1-3H3,(H,29,31).
What are the key properties of 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one?
2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one has a molecular weight of 426.56 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 20931393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).