3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one

C21H24N2O3 — CID 18524425

IUPAC3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccc(CCNCc2cc3ccc(C)cc3[nH]c2=O)cc1OC
InChIInChI=1S/C21H24N2O3/c1-14-4-6-16-12-17(21(24)23-18(16)10-14)13-22-9-8-15-5-7-19(25-2)20(11-15)26-3/h4-7,10-12,22H,8-9,13H2,1-3H3,(H,23,24)
InChIKeyDQFXNHBKURRHGQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.19
Rot. Bonds7

About 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one

3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 18524425) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID18524425
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccc(CCNCc2cc3ccc(C)cc3[nH]c2=O)cc1OC
InChIInChI=1S/C21H24N2O3/c1-14-4-6-16-12-17(21(24)23-18(16)10-14)13-22-9-8-15-5-7-19(25-2)20(11-15)26-3/h4-7,10-12,22H,8-9,13H2,1-3H3,(H,23,24)
InChIKeyDQFXNHBKURRHGQ-UHFFFAOYSA-N
XLogP3.19
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one (CID 18524425) is 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one is COc1ccc(CCNCc2cc3ccc(C)cc3[nH]c2=O)cc1OC.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is DQFXNHBKURRHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-4-6-16-12-17(21(24)23-18(16)10-14)13-22-9-8-15-5-7-19(25-2)20(11-15)26-3/h4-7,10-12,22H,8-9,13H2,1-3H3,(H,23,24).
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 352.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 18524425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).