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

C20H22N2O2 — CID 72901200

IUPAC6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one
SMILESCc1ccc2[nH]c(CNCCCOc3ccccc3)cc(=O)c2c1
InChIInChI=1S/C20H22N2O2/c1-15-8-9-19-18(12-15)20(23)13-16(22-19)14-21-10-5-11-24-17-6-3-2-4-7-17/h2-4,6-9,12-13,21H,5,10-11,14H2,1H3,(H,22,23)
InChIKeyRPHDOVLXDYWDGF-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.40
Rot. Bonds7

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

6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one (PubChem CID 72901200) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one
PubChem CID72901200
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one
SMILESCc1ccc2[nH]c(CNCCCOc3ccccc3)cc(=O)c2c1
InChIInChI=1S/C20H22N2O2/c1-15-8-9-19-18(12-15)20(23)13-16(22-19)14-21-10-5-11-24-17-6-3-2-4-7-17/h2-4,6-9,12-13,21H,5,10-11,14H2,1H3,(H,22,23)
InChIKeyRPHDOVLXDYWDGF-UHFFFAOYSA-N
XLogP3.40
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one?
The IUPAC name of 6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one (CID 72901200) is 6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one is Cc1ccc2[nH]c(CNCCCOc3ccccc3)cc(=O)c2c1.
What is the InChIKey of 6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one?
The InChIKey is RPHDOVLXDYWDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-15-8-9-19-18(12-15)20(23)13-16(22-19)14-21-10-5-11-24-17-6-3-2-4-7-17/h2-4,6-9,12-13,21H,5,10-11,14H2,1H3,(H,22,23).
What are the key properties of 6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one?
6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one has a molecular weight of 322.41 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one is sourced from PubChem (CID 72901200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).