2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one

C19H18Cl3N3O — CID 18353655

IUPAC2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCNCc2cc(Cl)cc(Cl)c2Cl)[nH]c2ccccc12
InChIInChI=1S/C19H18Cl3N3O/c20-13-8-12(19(22)15(21)9-13)11-23-6-3-7-24-18-10-17(26)14-4-1-2-5-16(14)25-18/h1-2,4-5,8-10,23H,3,6-7,11H2,(H2,24,25,26)
InChIKeyMMAGWELXAPFKOD-UHFFFAOYSA-N
MW410.73 g/mol
LogP5.08
Rot. Bonds7

About 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one

2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one (PubChem CID 18353655) has the molecular formula C19H18Cl3N3O and a molecular weight of 410.73 g/mol. Its IUPAC name is 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one
PubChem CID18353655
Molecular FormulaC19H18Cl3N3O
Molecular Weight410.73 g/mol
Exact Mass409.05
IUPAC Name2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCNCc2cc(Cl)cc(Cl)c2Cl)[nH]c2ccccc12
InChIInChI=1S/C19H18Cl3N3O/c20-13-8-12(19(22)15(21)9-13)11-23-6-3-7-24-18-10-17(26)14-4-1-2-5-16(14)25-18/h1-2,4-5,8-10,23H,3,6-7,11H2,(H2,24,25,26)
InChIKeyMMAGWELXAPFKOD-UHFFFAOYSA-N
XLogP5.08
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one (CID 18353655) is 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one is O=c1cc(NCCCNCc2cc(Cl)cc(Cl)c2Cl)[nH]c2ccccc12.
What is the InChIKey of 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one?
The InChIKey is MMAGWELXAPFKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O/c20-13-8-12(19(22)15(21)9-13)11-23-6-3-7-24-18-10-17(26)14-4-1-2-5-16(14)25-18/h1-2,4-5,8-10,23H,3,6-7,11H2,(H2,24,25,26).
What are the key properties of 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one?
2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one has a molecular weight of 410.73 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one is sourced from PubChem (CID 18353655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).