3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C20H20N2O3 — CID 11660059

IUPAC3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(C)c3ccc4c(c3)OCO4)c(=O)[nH]c2cc1C
InChIInChI=1S/C20H20N2O3/c1-12-6-14-8-15(20(23)21-17(14)7-13(12)2)10-22(3)16-4-5-18-19(9-16)25-11-24-18/h4-9H,10-11H2,1-3H3,(H,21,23)
InChIKeyDJZJAICXWASSPX-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.51
Rot. Bonds3

About 3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 11660059) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID11660059
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(C)c3ccc4c(c3)OCO4)c(=O)[nH]c2cc1C
InChIInChI=1S/C20H20N2O3/c1-12-6-14-8-15(20(23)21-17(14)7-13(12)2)10-22(3)16-4-5-18-19(9-16)25-11-24-18/h4-9H,10-11H2,1-3H3,(H,21,23)
InChIKeyDJZJAICXWASSPX-UHFFFAOYSA-N
XLogP3.51
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 1458883
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 1169159
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide
CID 1162333
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1162335
3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 110608974
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 1375199
7-[[2-hydroxyethyl(methyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 91823152
3-ethyl-6,7-dimethyl-1H-quinolin-2-one
CID 21061119
N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 1165552
2-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)acetic acid
CID 82048474
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171333
methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 1162317

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 11660059) is 3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(CN(C)c3ccc4c(c3)OCO4)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is DJZJAICXWASSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12-6-14-8-15(20(23)21-17(14)7-13(12)2)10-22(3)16-4-5-18-19(9-16)25-11-24-18/h4-9H,10-11H2,1-3H3,(H,21,23).
What are the key properties of 3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 336.39 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 11660059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).