ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine

C31H69FN4 — CID 165137910

IUPACethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine
SMILESCC.CC.CCCC(CC)CN(C)CCC(F)(CC)CC.CCN1CCC(CN2CCNCC2)CC1
InChIInChI=1S/C15H32FN.C12H25N3.2C2H6/c1-6-10-14(7-2)13-17(5)12-11-15(16,8-3)9-4;1-2-14-7-3-12(4-8-14)11-15-9-5-13-6-10-15;2*1-2/h14H,6-13H2,1-5H3;12-13H,2-11H2,1H3;2*1-2H3
InChIKeySUBSNNOSLIRHEA-UHFFFAOYSA-N
MW516.92 g/mol
LogP7.34
Rot. Bonds13

About ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine

ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine (PubChem CID 165137910) has the molecular formula C31H69FN4 and a molecular weight of 516.92 g/mol. Its IUPAC name is ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine.

Molecular Properties

Compound Nameethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine
PubChem CID165137910
Molecular FormulaC31H69FN4
Molecular Weight516.92 g/mol
Exact Mass516.55
IUPAC Nameethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine
SMILESCC.CC.CCCC(CC)CN(C)CCC(F)(CC)CC.CCN1CCC(CN2CCNCC2)CC1
InChIInChI=1S/C15H32FN.C12H25N3.2C2H6/c1-6-10-14(7-2)13-17(5)12-11-15(16,8-3)9-4;1-2-14-7-3-12(4-8-14)11-15-9-5-13-6-10-15;2*1-2/h14H,6-13H2,1-5H3;12-13H,2-11H2,1H3;2*1-2H3
InChIKeySUBSNNOSLIRHEA-UHFFFAOYSA-N
XLogP7.34
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.92
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine?
The IUPAC name of ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine (CID 165137910) is ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine.
What is the SMILES notation for ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine?
The canonical SMILES for ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine is CC.CC.CCCC(CC)CN(C)CCC(F)(CC)CC.CCN1CCC(CN2CCNCC2)CC1.
What is the InChIKey of ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine?
The InChIKey is SUBSNNOSLIRHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32FN.C12H25N3.2C2H6/c1-6-10-14(7-2)13-17(5)12-11-15(16,8-3)9-4;1-2-14-7-3-12(4-8-14)11-15-9-5-13-6-10-15;2*1-2/h14H,6-13H2,1-5H3;12-13H,2-11H2,1H3;2*1-2H3.
What are the key properties of ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine?
ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine has a molecular weight of 516.92 g/mol, XLogP of 7.34, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine is sourced from PubChem (CID 165137910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).