1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride

C21H35Cl4N3O — CID 24841961

IUPAC1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride
SMILESCC(=O)C1CN(CCCN2CCN(C)CC2)CCC1c1ccc(Cl)cc1.Cl.Cl.Cl
InChIInChI=1S/C21H32ClN3O.3ClH/c1-17(26)21-16-25(10-3-9-24-14-12-23(2)13-15-24)11-8-20(21)18-4-6-19(22)7-5-18;;;/h4-7,20-21H,3,8-16H2,1-2H3;3*1H
InChIKeyGJKZJNZHHXWKCH-UHFFFAOYSA-N
MW487.34 g/mol
LogP4.24
Rot. Bonds6

About 1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride

1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride (PubChem CID 24841961) has the molecular formula C21H35Cl4N3O and a molecular weight of 487.34 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride
PubChem CID24841961
Molecular FormulaC21H35Cl4N3O
Molecular Weight487.34 g/mol
Exact Mass485.15
IUPAC Name1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride
SMILESCC(=O)C1CN(CCCN2CCN(C)CC2)CCC1c1ccc(Cl)cc1.Cl.Cl.Cl
InChIInChI=1S/C21H32ClN3O.3ClH/c1-17(26)21-16-25(10-3-9-24-14-12-23(2)13-15-24)11-8-20(21)18-4-6-19(22)7-5-18;;;/h4-7,20-21H,3,8-16H2,1-2H3;3*1H
InChIKeyGJKZJNZHHXWKCH-UHFFFAOYSA-N
XLogP4.24
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride with MolForge

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Related Compounds

(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
CID 10824789
methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate
CID 59878462
[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate
CID 22649568
5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10076847
methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate
CID 11100300
2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]-N,N-dimethylacetamide
CID 11471946
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]ethanone
CID 1475633
methyl (3R)-1-(4-chlorobutyl)-4-(4-chlorophenyl)piperidine-3-carboxylate;methyl 4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3R)-4-(4-chlorophenyl)-1-[3-[2-sulfanylethyl-[2-(2-sulfanylethylamino)ethyl]amino]propyl]piperidine-3-carboxylate;methyl 4-(4-chlorophenyl)-1-[3-[2-sulfanylethyl-[2-(2-sulfanylethylamino)ethyl]amino]propyl]piperidine-3-carboxylate
CID 161174128
4-(4-chlorophenyl)-1-pentylpiperidine
CID 66635369
[(3R,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 124675472
2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide
CID 11301852
2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]ethanol
CID 11594586

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride?
The IUPAC name of 1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride (CID 24841961) is 1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride?
The canonical SMILES for 1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride is CC(=O)C1CN(CCCN2CCN(C)CC2)CCC1c1ccc(Cl)cc1.Cl.Cl.Cl.
What is the InChIKey of 1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride?
The InChIKey is GJKZJNZHHXWKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O.3ClH/c1-17(26)21-16-25(10-3-9-24-14-12-23(2)13-15-24)11-8-20(21)18-4-6-19(22)7-5-18;;;/h4-7,20-21H,3,8-16H2,1-2H3;3*1H.
What are the key properties of 1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride?
1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride has a molecular weight of 487.34 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride is sourced from PubChem (CID 24841961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).