2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride

C20H24Cl2F3N3OS — CID 91800518

IUPAC2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
SMILESCc1sc(C)c(C(F)(F)F)c1CNCCCNc1cc(=O)c2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C20H22F3N3OS.2ClH/c1-12-15(19(13(2)28-12)20(21,22)23)11-24-8-5-9-25-18-10-17(27)14-6-3-4-7-16(14)26-18;;/h3-4,6-7,10,24H,5,8-9,11H2,1-2H3,(H2,25,26,27);2*1H
InChIKeyKVXGBDYRDFOMRM-UHFFFAOYSA-N
MW482.40 g/mol
LogP5.66
Rot. Bonds7

About 2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride

2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride (PubChem CID 91800518) has the molecular formula C20H24Cl2F3N3OS and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
PubChem CID91800518
Molecular FormulaC20H24Cl2F3N3OS
Molecular Weight482.40 g/mol
Exact Mass481.10
IUPAC Name2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
SMILESCc1sc(C)c(C(F)(F)F)c1CNCCCNc1cc(=O)c2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C20H22F3N3OS.2ClH/c1-12-15(19(13(2)28-12)20(21,22)23)11-24-8-5-9-25-18-10-17(27)14-6-3-4-7-16(14)26-18;;/h3-4,6-7,10,24H,5,8-9,11H2,1-2H3,(H2,25,26,27);2*1H
InChIKeyKVXGBDYRDFOMRM-UHFFFAOYSA-N
XLogP5.66
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride with MolForge

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Related Compounds

2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44535207
2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one
CID 91800833
2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
CID 44533557
2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44534564
2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44528558
2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
CID 18353654
2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44534329
2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one
CID 71517594
2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one
CID 18353767
2-[2-[(3-phenylphenyl)methylamino]ethylamino]-1H-quinolin-4-one
CID 44533502
2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
CID 10293966
2-[3-[methyl(naphthalen-2-yl)amino]propylamino]-1H-quinolin-4-one
CID 70196380

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
The IUPAC name of 2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride (CID 91800518) is 2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride.
What is the SMILES notation for 2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
The canonical SMILES for 2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride is Cc1sc(C)c(C(F)(F)F)c1CNCCCNc1cc(=O)c2ccccc2[nH]1.Cl.Cl.
What is the InChIKey of 2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
The InChIKey is KVXGBDYRDFOMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3OS.2ClH/c1-12-15(19(13(2)28-12)20(21,22)23)11-24-8-5-9-25-18-10-17(27)14-6-3-4-7-16(14)26-18;;/h3-4,6-7,10,24H,5,8-9,11H2,1-2H3,(H2,25,26,27);2*1H.
What are the key properties of 2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride has a molecular weight of 482.40 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride is sourced from PubChem (CID 91800518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).