1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride

C18H34ClN3O2 — CID 119743484

IUPAC1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCN(C(=O)CCC2CCCCC2)CC1.Cl
InChIInChI=1S/C18H33N3O2.ClH/c1-19-11-5-8-17(22)20-12-14-21(15-13-20)18(23)10-9-16-6-3-2-4-7-16;/h16,19H,2-15H2,1H3;1H
InChIKeyPQITWIZEYBTJOU-UHFFFAOYSA-N
MW359.94 g/mol
LogP2.44
Rot. Bonds7

About 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride

1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride (PubChem CID 119743484) has the molecular formula C18H34ClN3O2 and a molecular weight of 359.94 g/mol. Its IUPAC name is 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
PubChem CID119743484
Molecular FormulaC18H34ClN3O2
Molecular Weight359.94 g/mol
Exact Mass359.23
IUPAC Name1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCN(C(=O)CCC2CCCCC2)CC1.Cl
InChIInChI=1S/C18H33N3O2.ClH/c1-19-11-5-8-17(22)20-12-14-21(15-13-20)18(23)10-9-16-6-3-2-4-7-16;/h16,19H,2-15H2,1H3;1H
InChIKeyPQITWIZEYBTJOU-UHFFFAOYSA-N
XLogP2.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.94
LogP ≤ 52.44
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

1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108569580
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328
1-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one;hydrochloride
CID 119743478
1-(4-cyclopentyloxypiperidin-1-yl)-4-(methylamino)butan-1-one
CID 119765233
4-(methylamino)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 60649292
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
(2R)-2-amino-1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119300407
4-(3-cyclohexylpropanoyl)-1,4-diazepane-1-carboxylic acid
CID 67493280
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 54874514
4-(methylamino)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119887452
1-(3-azaspiro[5.5]undecan-3-yl)-4-(methylamino)butan-1-one
CID 62930046

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride (CID 119743484) is 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride is CNCCCC(=O)N1CCN(C(=O)CCC2CCCCC2)CC1.Cl.
What is the InChIKey of 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The InChIKey is PQITWIZEYBTJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2.ClH/c1-19-11-5-8-17(22)20-12-14-21(15-13-20)18(23)10-9-16-6-3-2-4-7-16;/h16,19H,2-15H2,1H3;1H.
What are the key properties of 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride has a molecular weight of 359.94 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride is sourced from PubChem (CID 119743484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).