1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

C17H35Cl2N3O2 — CID 119880119

IUPAC1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCC(O)CN1CCN(C(=O)CC(C)C2CCNCC2)CC1C.Cl.Cl
InChIInChI=1S/C17H33N3O2.2ClH/c1-13(16-4-6-18-7-5-16)10-17(22)20-9-8-19(12-15(3)21)14(2)11-20;;/h13-16,18,21H,4-12H2,1-3H3;2*1H
InChIKeyGMZZWYHGLZQUOK-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.77
Rot. Bonds5

About 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (PubChem CID 119880119) has the molecular formula C17H35Cl2N3O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
PubChem CID119880119
Molecular FormulaC17H35Cl2N3O2
Molecular Weight384.39 g/mol
Exact Mass383.21
IUPAC Name1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCC(O)CN1CCN(C(=O)CC(C)C2CCNCC2)CC1C.Cl.Cl
InChIInChI=1S/C17H33N3O2.2ClH/c1-13(16-4-6-18-7-5-16)10-17(22)20-9-8-19(12-15(3)21)14(2)11-20;;/h13-16,18,21H,4-12H2,1-3H3;2*1H
InChIKeyGMZZWYHGLZQUOK-UHFFFAOYSA-N
XLogP1.77
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
1-(2-methylmorpholin-4-yl)-3-piperidin-4-ylbutan-1-one
CID 119698730
N-methyl-1-(3-piperidin-4-ylbutanoyl)piperidine-3-carboxamide
CID 119783440
1-[3-(methoxymethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119781766
3-piperidin-4-yl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
CID 119876029
1-[3-(ethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119814348
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119852053
1-(2,6-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119671942
1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119875753
1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119896709
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119837290
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119720804

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (CID 119880119) is 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is CC(O)CN1CCN(C(=O)CC(C)C2CCNCC2)CC1C.Cl.Cl.
What is the InChIKey of 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The InChIKey is GMZZWYHGLZQUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2.2ClH/c1-13(16-4-6-18-7-5-16)10-17(22)20-9-8-19(12-15(3)21)14(2)11-20;;/h13-16,18,21H,4-12H2,1-3H3;2*1H.
What are the key properties of 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride has a molecular weight of 384.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119880119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).