3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one

C21H22N2O3 — CID 131900980

IUPAC3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one
SMILESCOc1cccc2c1OCC(NCc1cc3ccccc3n(C)c1=O)C2
InChIInChI=1S/C21H22N2O3/c1-23-18-8-4-3-6-14(18)10-16(21(23)24)12-22-17-11-15-7-5-9-19(25-2)20(15)26-13-17/h3-10,17,22H,11-13H2,1-2H3
InChIKeyXIOHZKHNGWXRLT-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.64
Rot. Bonds4

About 3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one

3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one (PubChem CID 131900980) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one
PubChem CID131900980
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one
SMILESCOc1cccc2c1OCC(NCc1cc3ccccc3n(C)c1=O)C2
InChIInChI=1S/C21H22N2O3/c1-23-18-8-4-3-6-14(18)10-16(21(23)24)12-22-17-11-15-7-5-9-19(25-2)20(15)26-13-17/h3-10,17,22H,11-13H2,1-2H3
InChIKeyXIOHZKHNGWXRLT-UHFFFAOYSA-N
XLogP2.64
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one?
The IUPAC name of 3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one (CID 131900980) is 3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one.
What is the SMILES notation for 3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one?
The canonical SMILES for 3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one is COc1cccc2c1OCC(NCc1cc3ccccc3n(C)c1=O)C2.
What is the InChIKey of 3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one?
The InChIKey is XIOHZKHNGWXRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-23-18-8-4-3-6-14(18)10-16(21(23)24)12-22-17-11-15-7-5-9-19(25-2)20(15)26-13-17/h3-10,17,22H,11-13H2,1-2H3.
What are the key properties of 3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one?
3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one has a molecular weight of 350.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one is sourced from PubChem (CID 131900980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).