7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

C19H19Cl4N3O — CID 44533532

IUPAC7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCl.O=c1cc(NCCCNCc2ccc(Cl)c(Cl)c2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C19H18Cl3N3O.ClH/c20-13-3-4-14-17(9-13)25-19(10-18(14)26)24-7-1-6-23-11-12-2-5-15(21)16(22)8-12;/h2-5,8-10,23H,1,6-7,11H2,(H2,24,25,26);1H
InChIKeyPBJUJZOYMOZNOP-UHFFFAOYSA-N
MW447.19 g/mol
LogP5.50
Rot. Bonds7

About 7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44533532) has the molecular formula C19H19Cl4N3O and a molecular weight of 447.19 g/mol. Its IUPAC name is 7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
PubChem CID44533532
Molecular FormulaC19H19Cl4N3O
Molecular Weight447.19 g/mol
Exact Mass445.03
IUPAC Name7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCl.O=c1cc(NCCCNCc2ccc(Cl)c(Cl)c2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C19H18Cl3N3O.ClH/c20-13-3-4-14-17(9-13)25-19(10-18(14)26)24-7-1-6-23-11-12-2-5-15(21)16(22)8-12;/h2-5,8-10,23H,1,6-7,11H2,(H2,24,25,26);1H
InChIKeyPBJUJZOYMOZNOP-UHFFFAOYSA-N
XLogP5.50
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.19
LogP ≤ 55.50
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 7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The IUPAC name of 7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44533532) is 7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.
What is the SMILES notation for 7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The canonical SMILES for 7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is Cl.O=c1cc(NCCCNCc2ccc(Cl)c(Cl)c2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The InChIKey is PBJUJZOYMOZNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O.ClH/c20-13-3-4-14-17(9-13)25-19(10-18(14)26)24-7-1-6-23-11-12-2-5-15(21)16(22)8-12;/h2-5,8-10,23H,1,6-7,11H2,(H2,24,25,26);1H.
What are the key properties of 7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 447.19 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44533532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).