3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea

C13H26N4O — CID 83117106

IUPAC3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNC1CCN2CCCCC12
InChIInChI=1S/C13H26N4O/c1-16(2)13(18)15-8-7-14-11-6-10-17-9-4-3-5-12(11)17/h11-12,14H,3-10H2,1-2H3,(H,15,18)
InChIKeyZYGRFTBHPUIDSL-UHFFFAOYSA-N
MW254.38 g/mol
LogP0.47
Rot. Bonds4

About 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea

3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea (PubChem CID 83117106) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea
PubChem CID83117106
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNC1CCN2CCCCC12
InChIInChI=1S/C13H26N4O/c1-16(2)13(18)15-8-7-14-11-6-10-17-9-4-3-5-12(11)17/h11-12,14H,3-10H2,1-2H3,(H,15,18)
InChIKeyZYGRFTBHPUIDSL-UHFFFAOYSA-N
XLogP0.47
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 50.47
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

methyl N-[2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]ethyl]carbamate
CID 144745494
methyl N-[2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]ethyl]carbamate;molecular hydrogen
CID 144745493
2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-N-methylethanesulfonamide
CID 106333825
3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea
CID 83116933
N-[2-(1-methylpiperidin-4-yl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 114515203
3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-propan-2-ylpropanamide
CID 62623237
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068
tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate
CID 107242029
N-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)ethyl]methanesulfonamide
CID 82853111
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-hydroxypropanamide
CID 106171487
2-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl(methyl)amino]acetic acid
CID 54967756
N-but-2-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 62311545

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea (CID 83117106) is 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNC1CCN2CCCCC12.
What is the InChIKey of 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea?
The InChIKey is ZYGRFTBHPUIDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-16(2)13(18)15-8-7-14-11-6-10-17-9-4-3-5-12(11)17/h11-12,14H,3-10H2,1-2H3,(H,15,18).
What are the key properties of 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea?
3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea has a molecular weight of 254.38 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83117106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).