4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride

C25H32ClN5O — CID 163296830

IUPAC4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride
SMILESCN(C)CCCNc1cc(-c2ccc(N3CCN(C)C(=O)C3)cc2)nc2ccccc12.Cl
InChIInChI=1S/C25H31N5O.ClH/c1-28(2)14-6-13-26-24-17-23(27-22-8-5-4-7-21(22)24)19-9-11-20(12-10-19)30-16-15-29(3)25(31)18-30;/h4-5,7-12,17H,6,13-16,18H2,1-3H3,(H,26,27);1H
InChIKeyKHYBFHQSZUAAMG-UHFFFAOYSA-N
MW454.02 g/mol
LogP3.97
Rot. Bonds7

About 4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride

4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride (PubChem CID 163296830) has the molecular formula C25H32ClN5O and a molecular weight of 454.02 g/mol. Its IUPAC name is 4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride
PubChem CID163296830
Molecular FormulaC25H32ClN5O
Molecular Weight454.02 g/mol
Exact Mass453.23
IUPAC Name4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride
SMILESCN(C)CCCNc1cc(-c2ccc(N3CCN(C)C(=O)C3)cc2)nc2ccccc12.Cl
InChIInChI=1S/C25H31N5O.ClH/c1-28(2)14-6-13-26-24-17-23(27-22-8-5-4-7-21(22)24)19-9-11-20(12-10-19)30-16-15-29(3)25(31)18-30;/h4-5,7-12,17H,6,13-16,18H2,1-3H3,(H,26,27);1H
InChIKeyKHYBFHQSZUAAMG-UHFFFAOYSA-N
XLogP3.97
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)propane-1,3-diamine);dihydrochloride
CID 157354468
N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)butane-1,4-diamine
CID 10451757
tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 177172655
N-methyl-N'-[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]propane-1,3-diamine
CID 156642138
N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 175736475
N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531954
N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)ethane-1,2-diamine;hydrate
CID 51058348
2-phenyl-N-(2-piperidin-1-ylethyl)quinolin-4-amine;dihydrochloride
CID 45050904
2-[(2-phenylquinolin-4-yl)amino]ethanol;hydrochloride
CID 18432992
2-(4-fluorophenyl)-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 73050865
N-[3-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl-methylamino]propyl]acetamide
CID 175783587
4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]quinoline;hydrochloride
CID 42887250

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride?
The IUPAC name of 4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride (CID 163296830) is 4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride.
What is the SMILES notation for 4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride?
The canonical SMILES for 4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride is CN(C)CCCNc1cc(-c2ccc(N3CCN(C)C(=O)C3)cc2)nc2ccccc12.Cl.
What is the InChIKey of 4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride?
The InChIKey is KHYBFHQSZUAAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O.ClH/c1-28(2)14-6-13-26-24-17-23(27-22-8-5-4-7-21(22)24)19-9-11-20(12-10-19)30-16-15-29(3)25(31)18-30;/h4-5,7-12,17H,6,13-16,18H2,1-3H3,(H,26,27);1H.
What are the key properties of 4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride?
4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride has a molecular weight of 454.02 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]phenyl]-1-methylpiperazin-2-one;hydrochloride is sourced from PubChem (CID 163296830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).