1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one

C33H39N3O2 — CID 10052031

IUPAC1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCCN(C)CCCc3ccccc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C33H39N3O2/c1-4-13-30(37)28-24-34-33-27(32(28)35-29-19-9-8-14-25(29)2)18-10-20-31(33)38-23-12-22-36(3)21-11-17-26-15-6-5-7-16-26/h5-10,14-16,18-20,24H,4,11-13,17,21-23H2,1-3H3,(H,34,35)
InChIKeyIJRNRHMLDIKGKA-UHFFFAOYSA-N
MW509.69 g/mol
LogP7.60
Rot. Bonds14

About 1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one

1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one (PubChem CID 10052031) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is 1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one
PubChem CID10052031
Molecular FormulaC33H39N3O2
Molecular Weight509.69 g/mol
Exact Mass509.30
IUPAC Name1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCCN(C)CCCc3ccccc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C33H39N3O2/c1-4-13-30(37)28-24-34-33-27(32(28)35-29-19-9-8-14-25(29)2)18-10-20-31(33)38-23-12-22-36(3)21-11-17-26-15-6-5-7-16-26/h5-10,14-16,18-20,24H,4,11-13,17,21-23H2,1-3H3,(H,34,35)
InChIKeyIJRNRHMLDIKGKA-UHFFFAOYSA-N
XLogP7.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one (CID 10052031) is 1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OCCCN(C)CCCc3ccccc3)cccc2c1Nc1ccccc1C.
What is the InChIKey of 1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one?
The InChIKey is IJRNRHMLDIKGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O2/c1-4-13-30(37)28-24-34-33-27(32(28)35-29-19-9-8-14-25(29)2)18-10-20-31(33)38-23-12-22-36(3)21-11-17-26-15-6-5-7-16-26/h5-10,14-16,18-20,24H,4,11-13,17,21-23H2,1-3H3,(H,34,35).
What are the key properties of 1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one?
1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one has a molecular weight of 509.69 g/mol, XLogP of 7.60, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylanilino)-8-[3-[methyl(3-phenylpropyl)amino]propoxy]quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10052031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).