ethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone

C20H36N2O2 — CID 176934682

IUPACethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCC.CC(C)C#CCOC1CCN(C(=O)C2CCN(C)CC2)CC1
InChIInChI=1S/C18H30N2O2.C2H6/c1-15(2)5-4-14-22-17-8-12-20(13-9-17)18(21)16-6-10-19(3)11-7-16;1-2/h15-17H,6-14H2,1-3H3;1-2H3
InChIKeyILLILBOXYNILRS-UHFFFAOYSA-N
MW336.52 g/mol
LogP3.02
Rot. Bonds3

About ethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone

ethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 176934682) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is ethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Nameethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
PubChem CID176934682
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC Nameethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCC.CC(C)C#CCOC1CCN(C(=O)C2CCN(C)CC2)CC1
InChIInChI=1S/C18H30N2O2.C2H6/c1-15(2)5-4-14-22-17-8-12-20(13-9-17)18(21)16-6-10-19(3)11-7-16;1-2/h15-17H,6-14H2,1-3H3;1-2H3
InChIKeyILLILBOXYNILRS-UHFFFAOYSA-N
XLogP3.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-methylpiperidin-4-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 165146139
[4-(2-methylpropoxy)piperidin-1-yl]-piperidin-4-ylmethanone
CID 119300129
1-(4-ethoxypiperidin-1-yl)-6-methylhept-4-yn-1-one
CID 178164662
CID 177356026
CID 177356026
[4-(1-methylpiperidin-4-yl)cyclohexyl]-[4-(2-methylpropyl)piperidin-1-yl]methanone
CID 167480031
[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 167480597
4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 69084155
azepan-1-yl-(4-prop-2-ynoxycyclohexyl)methanone
CID 140771736
[4-(2-bromoethoxy)piperidin-1-yl]-cyclobutylmethanone
CID 82701553
2-methylpropyl 4-(4-propan-2-yloxypiperidine-1-carbonyl)piperidine-1-carboxylate
CID 171072871
1-methyl-5-(4-methylhept-2-ynoxy)azonane
CID 123496992
(4-aminopiperazin-1-yl)-(1-methylpiperidin-4-yl)methanone
CID 174315693

Frequently Asked Questions

What is the IUPAC name of ethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of ethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone (CID 176934682) is ethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for ethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for ethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone is CC.CC(C)C#CCOC1CCN(C(=O)C2CCN(C)CC2)CC1.
What is the InChIKey of ethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is ILLILBOXYNILRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2.C2H6/c1-15(2)5-4-14-22-17-8-12-20(13-9-17)18(21)16-6-10-19(3)11-7-16;1-2/h15-17H,6-14H2,1-3H3;1-2H3.
What are the key properties of ethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
ethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 336.52 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(4-methylpent-2-ynoxy)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 176934682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).