[(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride

C17H32ClN3O2 — CID 120637070

IUPAC[(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCN(CC3CCOCC3)CC2)CCN1.Cl
InChIInChI=1S/C17H31N3O2.ClH/c1-14-12-16(2-5-18-14)17(21)20-8-6-19(7-9-20)13-15-3-10-22-11-4-15;/h14-16,18H,2-13H2,1H3;1H/t14-,16-;/m0./s1
InChIKeyZXHVVMQJNTZKQH-DMLYUBSXSA-N
MW345.92 g/mol
LogP1.37
Rot. Bonds3

About [(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride

[(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 120637070) has the molecular formula C17H32ClN3O2 and a molecular weight of 345.92 g/mol. Its IUPAC name is [(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID120637070
Molecular FormulaC17H32ClN3O2
Molecular Weight345.92 g/mol
Exact Mass345.22
IUPAC Name[(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCN(CC3CCOCC3)CC2)CCN1.Cl
InChIInChI=1S/C17H31N3O2.ClH/c1-14-12-16(2-5-18-14)17(21)20-8-6-19(7-9-20)13-15-3-10-22-11-4-15;/h14-16,18H,2-13H2,1H3;1H/t14-,16-;/m0./s1
InChIKeyZXHVVMQJNTZKQH-DMLYUBSXSA-N
XLogP1.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.92
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

[(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
CID 120637071
[(2S,4S)-2-methylpiperidin-4-yl]-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]methanone
CID 120636089
[(2S,4S)-2-methylpiperidin-4-yl]-(4-morpholin-4-ylsulfonylpiperazin-1-yl)methanone
CID 120622918
N,N-diethyl-2-[4-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperazin-1-yl]acetamide
CID 120631697
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
1-(3,5-dimethylpiperidin-1-yl)-2-[4-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 120631687
[(2S,4S)-2-methylpiperidin-4-yl]-[2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 120637820
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 120617558
[4-(cyclopropylmethyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 54872509
2-[4-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 120631513
(3-aminocyclohexyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119897515
[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120638514

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride (CID 120637070) is [(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride is C[C@H]1C[C@@H](C(=O)N2CCN(CC3CCOCC3)CC2)CCN1.Cl.
What is the InChIKey of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is ZXHVVMQJNTZKQH-DMLYUBSXSA-N. The full InChI is InChI=1S/C17H31N3O2.ClH/c1-14-12-16(2-5-18-14)17(21)20-8-6-19(7-9-20)13-15-3-10-22-11-4-15;/h14-16,18H,2-13H2,1H3;1H/t14-,16-;/m0./s1.
What are the key properties of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride?
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 345.92 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120637070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).