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

C19H20Cl5N3O — CID 18353654

IUPAC2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
SMILESCl.Cl.O=c1cc(NCCCNCc2cc(Cl)cc(Cl)c2Cl)[nH]c2ccccc12
InChIInChI=1S/C19H18Cl3N3O.2ClH/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);2*1H
InChIKeyRSKHHBTVOXEJLK-UHFFFAOYSA-N
MW483.65 g/mol
LogP5.92
Rot. Bonds7

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

2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride (PubChem CID 18353654) has the molecular formula C19H20Cl5N3O and a molecular weight of 483.65 g/mol. Its IUPAC name is 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
PubChem CID18353654
Molecular FormulaC19H20Cl5N3O
Molecular Weight483.65 g/mol
Exact Mass481.00
IUPAC Name2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
SMILESCl.Cl.O=c1cc(NCCCNCc2cc(Cl)cc(Cl)c2Cl)[nH]c2ccccc12
InChIInChI=1S/C19H18Cl3N3O.2ClH/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);2*1H
InChIKeyRSKHHBTVOXEJLK-UHFFFAOYSA-N
XLogP5.92
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.92
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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Related Compounds

2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
CID 44533557
2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44535207
2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one
CID 18353767
2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44534329
2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one
CID 91800833
2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44534564
2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
CID 91800518
7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one
CID 44533533
2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one
CID 71517594
2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44528558
2-[2-[(3-phenylphenyl)methylamino]ethylamino]-1H-quinolin-4-one
CID 44533502
2-[2-[(4,6-dichloro-1H-indol-2-yl)methylamino]propylamino]-1H-quinolin-4-one
CID 10136567

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
The IUPAC name of 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride (CID 18353654) is 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride.
What is the SMILES notation for 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
The canonical SMILES for 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is RSKHHBTVOXEJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O.2ClH/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);2*1H.
What are the key properties of 2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride has a molecular weight of 483.65 g/mol, XLogP of 5.92, 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;dihydrochloride is sourced from PubChem (CID 18353654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).