3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea

C12H24N4O — CID 83116933

IUPAC3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNC1CN2CCC1CC2
InChIInChI=1S/C12H24N4O/c1-15(2)12(17)14-6-5-13-11-9-16-7-3-10(11)4-8-16/h10-11,13H,3-9H2,1-2H3,(H,14,17)
InChIKeySHSVXSWZGJAVMO-UHFFFAOYSA-N
MW240.35 g/mol
LogP-0.06
Rot. Bonds4

About 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea

3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea (PubChem CID 83116933) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea
PubChem CID83116933
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC Name3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNC1CN2CCC1CC2
InChIInChI=1S/C12H24N4O/c1-15(2)12(17)14-6-5-13-11-9-16-7-3-10(11)4-8-16/h10-11,13H,3-9H2,1-2H3,(H,14,17)
InChIKeySHSVXSWZGJAVMO-UHFFFAOYSA-N
XLogP-0.06
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 28596292
N-(2-ethylsulfonylethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43807688
1,1-dimethyl-3-[2-[(1-methylpiperidin-4-yl)amino]ethyl]urea
CID 83116217
3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea
CID 83117106
5-(1-azabicyclo[2.2.2]octan-3-ylamino)pentan-2-ol
CID 106122442
3-[2-[(4-hydroxycyclohexyl)amino]ethyl]-1,1-dimethylurea
CID 106595003
tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257160
2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-N,N-dimethylacetamide
CID 43763480
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide
CID 43180244
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid
CID 103235366
N-(3-triethoxysilylpropyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 134940573
2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid
CID 103235388

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea (CID 83116933) is 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNC1CN2CCC1CC2.
What is the InChIKey of 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea?
The InChIKey is SHSVXSWZGJAVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-15(2)12(17)14-6-5-13-11-9-16-7-3-10(11)4-8-16/h10-11,13H,3-9H2,1-2H3,(H,14,17).
What are the key properties of 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea?
3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea has a molecular weight of 240.35 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83116933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).