2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine

C34H72F2N6 — CID 170629325

IUPAC2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine
SMILESCC.CC.CC(C)N1CCC(CN2CCNCC2(C)C)CC1.CCN1CCC(CN2CCN(C(C)C)CC2)C(F)(F)C1
InChIInChI=1S/C15H29F2N3.C15H31N3.2C2H6/c1-4-18-6-5-14(15(16,17)12-18)11-19-7-9-20(10-8-19)13(2)3;1-13(2)17-8-5-14(6-9-17)11-18-10-7-16-12-15(18,3)4;2*1-2/h13-14H,4-12H2,1-3H3;13-14,16H,5-12H2,1-4H3;2*1-2H3
InChIKeyWZBVGYKDRRABNY-UHFFFAOYSA-N
MW602.99 g/mol
LogP5.83
Rot. Bonds7

About 2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine

2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine (PubChem CID 170629325) has the molecular formula C34H72F2N6 and a molecular weight of 602.99 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine
PubChem CID170629325
Molecular FormulaC34H72F2N6
Molecular Weight602.99 g/mol
Exact Mass602.58
IUPAC Name2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine
SMILESCC.CC.CC(C)N1CCC(CN2CCNCC2(C)C)CC1.CCN1CCC(CN2CCN(C(C)C)CC2)C(F)(F)C1
InChIInChI=1S/C15H29F2N3.C15H31N3.2C2H6/c1-4-18-6-5-14(15(16,17)12-18)11-19-7-9-20(10-8-19)13(2)3;1-13(2)17-8-5-14(6-9-17)11-18-10-7-16-12-15(18,3)4;2*1-2/h13-14H,4-12H2,1-3H3;13-14,16H,5-12H2,1-4H3;2*1-2H3
InChIKeyWZBVGYKDRRABNY-UHFFFAOYSA-N
XLogP5.83
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.99
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine with MolForge

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Related Compounds

5-Fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-amine
CID 123442953
5-Fluoro-1-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-amine
CID 134340085
1-Tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-(trifluoromethyl)piperidine
CID 158858302
1-cyclopropyl-4-propan-2-ylpiperazine;4-methyl-1-propan-2-ylpiperidine;N-propan-2-ylbutan-1-amine;1-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazine
CID 159878361
N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine
CID 160546880
1-[[3-Fluoro-1-(3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]-4-propan-2-ylpiperazine
CID 175622912
1-Tert-butyl-4-[[3-fluoro-1-(3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]piperazine
CID 177072569
1-[(1-Tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-piperidin-4-ylpiperazine
CID 177072726
1-[(1-Tert-butylpiperidin-4-yl)methyl]-4-(3-fluoropiperidin-4-yl)piperazine
CID 177072804
N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763557
N-(1,1-difluoropropan-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 102867846
N-(4,4,4-trifluorobutan-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 105932371

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine?
The IUPAC name of 2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine (CID 170629325) is 2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine is CC.CC.CC(C)N1CCC(CN2CCNCC2(C)C)CC1.CCN1CCC(CN2CCN(C(C)C)CC2)C(F)(F)C1.
What is the InChIKey of 2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine?
The InChIKey is WZBVGYKDRRABNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F2N3.C15H31N3.2C2H6/c1-4-18-6-5-14(15(16,17)12-18)11-19-7-9-20(10-8-19)13(2)3;1-13(2)17-8-5-14(6-9-17)11-18-10-7-16-12-15(18,3)4;2*1-2/h13-14H,4-12H2,1-3H3;13-14,16H,5-12H2,1-4H3;2*1-2H3.
What are the key properties of 2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine?
2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine has a molecular weight of 602.99 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;ethane;1-[(1-ethyl-3,3-difluoropiperidin-4-yl)methyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 170629325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).