2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one

C22H26IN3O — CID 10299181

IUPAC2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one
SMILESCCCC(CNCc1cccc(I)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C22H26IN3O/c1-2-6-17(14-24-13-16-7-5-8-18(23)11-16)15-25-22-12-21(27)19-9-3-4-10-20(19)26-22/h3-5,7-12,17,24H,2,6,13-15H2,1H3,(H2,25,26,27)
InChIKeyNCHAMIJSNWAQGU-UHFFFAOYSA-N
MW475.37 g/mol
LogP4.75
Rot. Bonds9

About 2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one

2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one (PubChem CID 10299181) has the molecular formula C22H26IN3O and a molecular weight of 475.37 g/mol. Its IUPAC name is 2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one
PubChem CID10299181
Molecular FormulaC22H26IN3O
Molecular Weight475.37 g/mol
Exact Mass475.11
IUPAC Name2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one
SMILESCCCC(CNCc1cccc(I)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C22H26IN3O/c1-2-6-17(14-24-13-16-7-5-8-18(23)11-16)15-25-22-12-21(27)19-9-3-4-10-20(19)26-22/h3-5,7-12,17,24H,2,6,13-15H2,1H3,(H2,25,26,27)
InChIKeyNCHAMIJSNWAQGU-UHFFFAOYSA-N
XLogP4.75
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one (CID 10299181) is 2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one is CCCC(CNCc1cccc(I)c1)CNc1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one?
The InChIKey is NCHAMIJSNWAQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN3O/c1-2-6-17(14-24-13-16-7-5-8-18(23)11-16)15-25-22-12-21(27)19-9-3-4-10-20(19)26-22/h3-5,7-12,17,24H,2,6,13-15H2,1H3,(H2,25,26,27).
What are the key properties of 2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one?
2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one has a molecular weight of 475.37 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one is sourced from PubChem (CID 10299181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).