4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride

C16H33Cl2N3O — CID 119887452

IUPAC4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(C2CCC(C)CC2)CC1.Cl.Cl
InChIInChI=1S/C16H31N3O.2ClH/c1-14-5-7-15(8-6-14)18-10-12-19(13-11-18)16(20)4-3-9-17-2;;/h14-15,17H,3-13H2,1-2H3;2*1H
InChIKeyAHDZBZIHCNAWMO-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.55
Rot. Bonds5

About 4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride

4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119887452) has the molecular formula C16H33Cl2N3O and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119887452
Molecular FormulaC16H33Cl2N3O
Molecular Weight354.37 g/mol
Exact Mass353.20
IUPAC Name4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(C2CCC(C)CC2)CC1.Cl.Cl
InChIInChI=1S/C16H31N3O.2ClH/c1-14-5-7-15(8-6-14)18-10-12-19(13-11-18)16(20)4-3-9-17-2;;/h14-15,17H,3-13H2,1-2H3;2*1H
InChIKeyAHDZBZIHCNAWMO-UHFFFAOYSA-N
XLogP2.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 60649292
8-(methylamino)-1-(4-methylpiperidin-1-yl)octan-1-one
CID 143122837
1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119671954
4-(methylamino)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 60840946
4-(methylamino)-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119806019
4-(methylamino)-1-(3-methylpiperidin-1-yl)butan-1-one
CID 60841501
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119743484
1-(4-cyclopropylpiperazin-1-yl)-5-hydroxypentan-1-one
CID 79199162
4-chloro-1-(4-cyclopropylpiperazin-1-yl)butan-1-one
CID 63308048
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one
CID 63151718
2-methyl-3-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]propan-1-one
CID 119887481
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 54874514

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119887452) is 4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride is CNCCCC(=O)N1CCN(C2CCC(C)CC2)CC1.Cl.Cl.
What is the InChIKey of 4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is AHDZBZIHCNAWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O.2ClH/c1-14-5-7-15(8-6-14)18-10-12-19(13-11-18)16(20)4-3-9-17-2;;/h14-15,17H,3-13H2,1-2H3;2*1H.
What are the key properties of 4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride?
4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 354.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119887452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).