3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one

C19H20N2O3 — CID 95855590

IUPAC3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one
SMILESCOc1ccc(NCc2cc3cc(C)ccc3[nH]c2=O)cc1OC
InChIInChI=1S/C19H20N2O3/c1-12-4-6-16-13(8-12)9-14(19(22)21-16)11-20-15-5-7-17(23-2)18(10-15)24-3/h4-10,20H,11H2,1-3H3,(H,21,22)
InChIKeyWMMILGGHKXYKHJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.47
Rot. Bonds5

About 3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one

3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 95855590) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one
PubChem CID95855590
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one
SMILESCOc1ccc(NCc2cc3cc(C)ccc3[nH]c2=O)cc1OC
InChIInChI=1S/C19H20N2O3/c1-12-4-6-16-13(8-12)9-14(19(22)21-16)11-20-15-5-7-17(23-2)18(10-15)24-3/h4-10,20H,11H2,1-3H3,(H,21,22)
InChIKeyWMMILGGHKXYKHJ-UHFFFAOYSA-N
XLogP3.47
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
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

3-[(4-chloroanilino)methyl]-6-methyl-1H-quinolin-2-one
CID 25318659
6-methoxy-3-[(3-methylanilino)methyl]-1H-quinolin-2-one
CID 943158
3-(anilinomethyl)-6,7-dimethoxy-1H-quinolin-2-one
CID 75527524
6-ethoxy-3-[(4-methylanilino)methyl]-1H-quinolin-2-one
CID 25318901
3-[(2,6-dimethylanilino)methyl]-6-methyl-1H-quinolin-2-one
CID 25318648
3-[(4-fluoroanilino)methyl]-6-methoxy-1H-quinolin-2-one
CID 856495
3-[(3-methylanilino)methyl]-1H-quinolin-2-one
CID 944018
4-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 110324686
2-(3,4-dimethoxyphenyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 110324558
6-methyl-3-(propylaminomethyl)-1H-quinolin-2-one
CID 97057433
3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-methoxy-1H-quinolin-2-one
CID 856569
6-chloro-3-[[(4-methoxy-1-benzofuran-6-yl)amino]methyl]-1H-quinolin-2-one
CID 122637181

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one (CID 95855590) is 3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one is COc1ccc(NCc2cc3cc(C)ccc3[nH]c2=O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is WMMILGGHKXYKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12-4-6-16-13(8-12)9-14(19(22)21-16)11-20-15-5-7-17(23-2)18(10-15)24-3/h4-10,20H,11H2,1-3H3,(H,21,22).
What are the key properties of 3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one?
3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 324.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 95855590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).