ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane

C21H43N3 — CID 142307671

IUPACethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC.CCN1CCC(C(C)(C)CC(C)(C)N2C[C@@H]3C[C@H]2CN3)CC1
InChIInChI=1S/C19H37N3.C2H6/c1-6-21-9-7-15(8-10-21)18(2,3)14-19(4,5)22-13-16-11-17(22)12-20-16;1-2/h15-17,20H,6-14H2,1-5H3;1-2H3/t16-,17-;/m0./s1
InChIKeyCMLJJEXCTKGJBQ-QJHJCNPRSA-N
MW337.60 g/mol
LogP3.99
Rot. Bonds5

About ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane

ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 142307671) has the molecular formula C21H43N3 and a molecular weight of 337.60 g/mol. Its IUPAC name is ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Nameethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID142307671
Molecular FormulaC21H43N3
Molecular Weight337.60 g/mol
Exact Mass337.35
IUPAC Nameethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC.CCN1CCC(C(C)(C)CC(C)(C)N2C[C@@H]3C[C@H]2CN3)CC1
InChIInChI=1S/C19H37N3.C2H6/c1-6-21-9-7-15(8-10-21)18(2,3)14-19(4,5)22-13-16-11-17(22)12-20-16;1-2/h15-17,20H,6-14H2,1-5H3;1-2H3/t16-,17-;/m0./s1
InChIKeyCMLJJEXCTKGJBQ-QJHJCNPRSA-N
XLogP3.99
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 170265964
(4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane
CID 153398672
1-ethyl-4-(2-fluoropropan-2-yl)piperidine
CID 122428509
4-tert-butyl-1-(1-ethylpiperidin-4-yl)piperidine
CID 164838588
2-ethyl-2,6-diazabicyclo[3.2.2]nonane
CID 146602390
1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane
CID 156813535
ethane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
CID 170980461
2-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 126980121
ethane;1-ethyl-4-methylpiperidine
CID 143737046
N,7-dimethyl-7-azabicyclo[2.2.1]heptan-2-amine;2-ethyl-2,5-diazabicyclo[2.2.1]heptane;2-ethyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-ethyl-4-methyl-1,4-diazepane;1-ethyl-4-methylpiperazine
CID 158114456
O-[2-(1-ethylpyrrolidin-3-yl)propan-2-yl]hydroxylamine
CID 117104637
1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
CID 158818969

Frequently Asked Questions

What is the IUPAC name of ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 142307671) is ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane is CC.CCN1CCC(C(C)(C)CC(C)(C)N2C[C@@H]3C[C@H]2CN3)CC1.
What is the InChIKey of ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is CMLJJEXCTKGJBQ-QJHJCNPRSA-N. The full InChI is InChI=1S/C19H37N3.C2H6/c1-6-21-9-7-15(8-10-21)18(2,3)14-19(4,5)22-13-16-11-17(22)12-20-16;1-2/h15-17,20H,6-14H2,1-5H3;1-2H3/t16-,17-;/m0./s1.
What are the key properties of ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 337.60 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 142307671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).