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

C23H29N3O — CID 44533568

IUPAC2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one
SMILESCCCC(CNCc1cccc(C)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C23H29N3O/c1-3-7-19(15-24-14-18-9-6-8-17(2)12-18)16-25-23-13-22(27)20-10-4-5-11-21(20)26-23/h4-6,8-13,19,24H,3,7,14-16H2,1-2H3,(H2,25,26,27)
InChIKeyUFSPJUYZFRFNSL-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.45
Rot. Bonds9

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

2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one (PubChem CID 44533568) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one
PubChem CID44533568
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one
SMILESCCCC(CNCc1cccc(C)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C23H29N3O/c1-3-7-19(15-24-14-18-9-6-8-17(2)12-18)16-25-23-13-22(27)20-10-4-5-11-21(20)26-23/h4-6,8-13,19,24H,3,7,14-16H2,1-2H3,(H2,25,26,27)
InChIKeyUFSPJUYZFRFNSL-UHFFFAOYSA-N
XLogP4.45
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one (CID 44533568) is 2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one is CCCC(CNCc1cccc(C)c1)CNc1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one?
The InChIKey is UFSPJUYZFRFNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-3-7-19(15-24-14-18-9-6-8-17(2)12-18)16-25-23-13-22(27)20-10-4-5-11-21(20)26-23/h4-6,8-13,19,24H,3,7,14-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one?
2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one has a molecular weight of 363.51 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one is sourced from PubChem (CID 44533568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).