2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one

C18H17Cl2N3O — CID 18353767

IUPAC2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCNCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12
InChIInChI=1S/C18H17Cl2N3O/c19-14-6-5-12(9-15(14)20)11-21-7-8-22-18-10-17(24)13-3-1-2-4-16(13)23-18/h1-6,9-10,21H,7-8,11H2,(H2,22,23,24)
InChIKeyUPKRFXLLYPJONX-UHFFFAOYSA-N
MW362.26 g/mol
LogP4.04
Rot. Bonds6

About 2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one

2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one (PubChem CID 18353767) has the molecular formula C18H17Cl2N3O and a molecular weight of 362.26 g/mol. Its IUPAC name is 2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one
PubChem CID18353767
Molecular FormulaC18H17Cl2N3O
Molecular Weight362.26 g/mol
Exact Mass361.07
IUPAC Name2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCNCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12
InChIInChI=1S/C18H17Cl2N3O/c19-14-6-5-12(9-15(14)20)11-21-7-8-22-18-10-17(24)13-3-1-2-4-16(13)23-18/h1-6,9-10,21H,7-8,11H2,(H2,22,23,24)
InChIKeyUPKRFXLLYPJONX-UHFFFAOYSA-N
XLogP4.04
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one (CID 18353767) is 2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one is O=c1cc(NCCNCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one?
The InChIKey is UPKRFXLLYPJONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O/c19-14-6-5-12(9-15(14)20)11-21-7-8-22-18-10-17(24)13-3-1-2-4-16(13)23-18/h1-6,9-10,21H,7-8,11H2,(H2,22,23,24).
What are the key properties of 2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one?
2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one has a molecular weight of 362.26 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one is sourced from PubChem (CID 18353767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).