3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one

C20H20N2O3 — CID 862227

IUPAC3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C20H20N2O3/c1-12-3-4-13(2)19-16(12)8-15(20(23)22-19)10-21-9-14-5-6-17-18(7-14)25-11-24-17/h3-8,21H,9-11H2,1-2H3,(H,22,23)
InChIKeyIEMXRZUACFIFNU-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.16
Rot. Bonds4

About 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 862227) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID862227
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C20H20N2O3/c1-12-3-4-13(2)19-16(12)8-15(20(23)22-19)10-21-9-14-5-6-17-18(7-14)25-11-24-17/h3-8,21H,9-11H2,1-2H3,(H,22,23)
InChIKeyIEMXRZUACFIFNU-UHFFFAOYSA-N
XLogP3.16
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1136822
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1462858
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide
CID 1162220
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea
CID 1462862
3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 18525142
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
CID 28831979
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine
CID 143140625
methyl 3-[1,3-benzodioxol-5-ylmethyl-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 1162218
5,8-dimethyl-3-[(3-morpholin-4-ylpropylamino)methyl]-1H-quinolin-2-one
CID 3169166
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 60658379
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 862227) is 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is IEMXRZUACFIFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12-3-4-13(2)19-16(12)8-15(20(23)22-19)10-21-9-14-5-6-17-18(7-14)25-11-24-17/h3-8,21H,9-11H2,1-2H3,(H,22,23).
What are the key properties of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 336.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 862227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).