2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride

C20H34Cl2N4O — CID 119919292

IUPAC2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCNC1CCCN(CC(=O)N2CCN(Cc3cccc(C)c3)CC2)C1.Cl.Cl
InChIInChI=1S/C20H32N4O.2ClH/c1-17-5-3-6-18(13-17)14-22-9-11-24(12-10-22)20(25)16-23-8-4-7-19(15-23)21-2;;/h3,5-6,13,19,21H,4,7-12,14-16H2,1-2H3;2*1H
InChIKeySZRZXVYGNXVEGL-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.17
Rot. Bonds5

About 2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride

2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119919292) has the molecular formula C20H34Cl2N4O and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride
PubChem CID119919292
Molecular FormulaC20H34Cl2N4O
Molecular Weight417.43 g/mol
Exact Mass416.21
IUPAC Name2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCNC1CCCN(CC(=O)N2CCN(Cc3cccc(C)c3)CC2)C1.Cl.Cl
InChIInChI=1S/C20H32N4O.2ClH/c1-17-5-3-6-18(13-17)14-22-9-11-24(12-10-22)20(25)16-23-8-4-7-19(15-23)21-2;;/h3,5-6,13,19,21H,4,7-12,14-16H2,1-2H3;2*1H
InChIKeySZRZXVYGNXVEGL-UHFFFAOYSA-N
XLogP2.17
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride with MolForge

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Related Compounds

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(methylamino)piperidin-1-yl]ethanone
CID 119919779
2-[3-(methylamino)piperidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119920308
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 97352707
1-(azepan-1-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119918785
2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110880963
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
2-(4-benzoylpiperazin-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677865
1-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109002007
2-[3-(methylamino)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 62545473
N-cyclohexyl-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 83999105
1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 33127964

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride (CID 119919292) is 2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride is CNC1CCCN(CC(=O)N2CCN(Cc3cccc(C)c3)CC2)C1.Cl.Cl.
What is the InChIKey of 2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is SZRZXVYGNXVEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.2ClH/c1-17-5-3-6-18(13-17)14-22-9-11-24(12-10-22)20(25)16-23-8-4-7-19(15-23)21-2;;/h3,5-6,13,19,21H,4,7-12,14-16H2,1-2H3;2*1H.
What are the key properties of 2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride?
2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 417.43 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119919292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).