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

C18H26N2O — CID 59526954

IUPAC2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one
SMILESCCCCCCCNCc1[nH]c2ccccc2c(=O)c1C
InChIInChI=1S/C18H26N2O/c1-3-4-5-6-9-12-19-13-17-14(2)18(21)15-10-7-8-11-16(15)20-17/h7-8,10-11,19H,3-6,9,12-13H2,1-2H3,(H,20,21)
InChIKeyXRELFNHASKQATQ-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.90
Rot. Bonds8

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

2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one (PubChem CID 59526954) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one
PubChem CID59526954
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one
SMILESCCCCCCCNCc1[nH]c2ccccc2c(=O)c1C
InChIInChI=1S/C18H26N2O/c1-3-4-5-6-9-12-19-13-17-14(2)18(21)15-10-7-8-11-16(15)20-17/h7-8,10-11,19H,3-6,9,12-13H2,1-2H3,(H,20,21)
InChIKeyXRELFNHASKQATQ-UHFFFAOYSA-N
XLogP3.90
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one (CID 59526954) is 2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one is CCCCCCCNCc1[nH]c2ccccc2c(=O)c1C.
What is the InChIKey of 2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is XRELFNHASKQATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-3-4-5-6-9-12-19-13-17-14(2)18(21)15-10-7-8-11-16(15)20-17/h7-8,10-11,19H,3-6,9,12-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one?
2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 286.42 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 59526954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).