N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine

C25H52FN3 — CID 142367511

IUPACN'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine
SMILESCCN(CCNC)C(C)(C)CC(C)(C)C1(F)CCN(C(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C25H52FN3/c1-12-28(18-15-27-11)24(9,10)20-22(5,6)25(26)13-16-29(17-14-25)23(7,8)19-21(2,3)4/h27H,12-20H2,1-11H3
InChIKeyXXYGDZJAUIZLGX-UHFFFAOYSA-N
MW413.71 g/mol
LogP5.74
Rot. Bonds10

About N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine

N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine (PubChem CID 142367511) has the molecular formula C25H52FN3 and a molecular weight of 413.71 g/mol. Its IUPAC name is N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine
PubChem CID142367511
Molecular FormulaC25H52FN3
Molecular Weight413.71 g/mol
Exact Mass413.41
IUPAC NameN'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine
SMILESCCN(CCNC)C(C)(C)CC(C)(C)C1(F)CCN(C(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C25H52FN3/c1-12-28(18-15-27-11)24(9,10)20-22(5,6)25(26)13-16-29(17-14-25)23(7,8)19-21(2,3)4/h27H,12-20H2,1-11H3
InChIKeyXXYGDZJAUIZLGX-UHFFFAOYSA-N
XLogP5.74
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.71
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine
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1-Methyl-4-(8,8,8-trifluoro-2,4,4,5,5,7,7-heptamethyloctan-2-yl)piperazine
CID 143149531
1-[[(2S,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]piperazine
CID 146435544
1-[[(2R,3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]piperazine
CID 146435549
1-(2-Ethyl-2-methyloctyl)-2,2-difluoropiperazine
CID 155118547
(3S,4R)-1-ethyl-3-fluoro-N-(3-methyloctan-3-yl)piperidin-4-amine
CID 156467830
1-[[(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methyl]piperazine
CID 166766915
2,2-Difluoro-1-(5-methylundecan-5-yl)piperazine
CID 167126946
3-(Fluoromethyl)-1-(2-methylheptan-2-yl)piperazine
CID 170365165
3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pentan-1-amine
CID 171748479
(3S)-N-tert-butyl-1-[(4-tert-butyl-3-fluorocyclohexyl)methyl]piperidin-3-amine
CID 176841621
(3R)-N-tert-butyl-1-[(4-tert-butyl-3-fluorocyclohexyl)methyl]piperidin-3-amine
CID 176842019

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine (CID 142367511) is N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine is CCN(CCNC)C(C)(C)CC(C)(C)C1(F)CCN(C(C)(C)CC(C)(C)C)CC1.
What is the InChIKey of N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine?
The InChIKey is XXYGDZJAUIZLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52FN3/c1-12-28(18-15-27-11)24(9,10)20-22(5,6)25(26)13-16-29(17-14-25)23(7,8)19-21(2,3)4/h27H,12-20H2,1-11H3.
What are the key properties of N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine?
N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine has a molecular weight of 413.71 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 142367511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).