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

C20H23ClF3N3OS — CID 44535368

IUPAC2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCc1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C(F)(F)F)c1C.Cl
InChIInChI=1S/C20H22F3N3OS.ClH/c1-12-13(2)28-17(19(12)20(21,22)23)11-24-8-5-9-25-18-10-16(27)14-6-3-4-7-15(14)26-18;/h3-4,6-7,10,24H,5,8-9,11H2,1-2H3,(H2,25,26,27);1H
InChIKeyVKZPOQDZDDMAMS-UHFFFAOYSA-N
MW445.94 g/mol
LogP5.24
Rot. Bonds7

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

2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44535368) has the molecular formula C20H23ClF3N3OS and a molecular weight of 445.94 g/mol. Its IUPAC name is 2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
PubChem CID44535368
Molecular FormulaC20H23ClF3N3OS
Molecular Weight445.94 g/mol
Exact Mass445.12
IUPAC Name2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCc1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C(F)(F)F)c1C.Cl
InChIInChI=1S/C20H22F3N3OS.ClH/c1-12-13(2)28-17(19(12)20(21,22)23)11-24-8-5-9-25-18-10-16(27)14-6-3-4-7-15(14)26-18;/h3-4,6-7,10,24H,5,8-9,11H2,1-2H3,(H2,25,26,27);1H
InChIKeyVKZPOQDZDDMAMS-UHFFFAOYSA-N
XLogP5.24
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.94
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Bederocin
CID 9868368
N-(1-Ethyl-4-oxo-3-thiophen-2-yl-1,4-dihydro-quinolin-2-yl)-isobutyramide
CID 1860237
2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
CID 44533554
2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one
CID 44533565
N-[1-methyl-4-oxo-3-(thiophen-2-yl)-1,4-dihydroquinolin-2-yl]propanamide
CID 666544
N-(1-ethyl-4-oxo-3-(thiophen-2-yl)-1,4-dihydroquinolin-2-yl)-2-fluorobenzamide
CID 1834990
N-(1-methyl-4-oxo-3-(thiophen-2-yl)-1,4-dihydroquinolin-2-yl)hexanamide
CID 1871652
N-(1-ethyl-4-oxo-3-(thiophen-2-yl)-1,4-dihydroquinolin-2-yl)benzamide
CID 2029924
6-methyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4017356
2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one
CID 44534629
2-[3-[(3-bromo-5-ethylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44535175
2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44535203

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The IUPAC name of 2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44535368) is 2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.
What is the SMILES notation for 2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The canonical SMILES for 2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is Cc1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C(F)(F)F)c1C.Cl.
What is the InChIKey of 2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The InChIKey is VKZPOQDZDDMAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3OS.ClH/c1-12-13(2)28-17(19(12)20(21,22)23)11-24-8-5-9-25-18-10-16(27)14-6-3-4-7-15(14)26-18;/h3-4,6-7,10,24H,5,8-9,11H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 445.94 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44535368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).