3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea

C15H29N3O2 — CID 83117181

IUPAC3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea
SMILESCCOC1CC(NCCNC(=O)N(C)C)C12CCCC2
InChIInChI=1S/C15H29N3O2/c1-4-20-13-11-12(15(13)7-5-6-8-15)16-9-10-17-14(19)18(2)3/h12-13,16H,4-11H2,1-3H3,(H,17,19)
InChIKeyKRNLBBMEJMMHEH-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.59
Rot. Bonds6

About 3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83117181) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID83117181
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea
SMILESCCOC1CC(NCCNC(=O)N(C)C)C12CCCC2
InChIInChI=1S/C15H29N3O2/c1-4-20-13-11-12(15(13)7-5-6-8-15)16-9-10-17-14(19)18(2)3/h12-13,16H,4-11H2,1-3H3,(H,17,19)
InChIKeyKRNLBBMEJMMHEH-UHFFFAOYSA-N
XLogP1.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea (CID 83117181) is 3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea is CCOC1CC(NCCNC(=O)N(C)C)C12CCCC2.
What is the InChIKey of 3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is KRNLBBMEJMMHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-4-20-13-11-12(15(13)7-5-6-8-15)16-9-10-17-14(19)18(2)3/h12-13,16H,4-11H2,1-3H3,(H,17,19).
What are the key properties of 3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 283.42 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83117181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).