2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea

C12H23N3O2 — CID 83111436

IUPAC2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea
SMILESCCOC1CC(NCCNC(N)=O)C12CCC2
InChIInChI=1S/C12H23N3O2/c1-2-17-10-8-9(12(10)4-3-5-12)14-6-7-15-11(13)16/h9-10,14H,2-8H2,1H3,(H3,13,15,16)
InChIKeyUQDDEPFMTUOZEO-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.59
Rot. Bonds6

About 2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea

2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea (PubChem CID 83111436) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea
PubChem CID83111436
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea
SMILESCCOC1CC(NCCNC(N)=O)C12CCC2
InChIInChI=1S/C12H23N3O2/c1-2-17-10-8-9(12(10)4-3-5-12)14-6-7-15-11(13)16/h9-10,14H,2-8H2,1H3,(H3,13,15,16)
InChIKeyUQDDEPFMTUOZEO-UHFFFAOYSA-N
XLogP0.59
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.59
H-Bond Donors ≤ 53
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 2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea?
The IUPAC name of 2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea (CID 83111436) is 2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea.
What is the SMILES notation for 2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea?
The canonical SMILES for 2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea is CCOC1CC(NCCNC(N)=O)C12CCC2.
What is the InChIKey of 2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea?
The InChIKey is UQDDEPFMTUOZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-2-17-10-8-9(12(10)4-3-5-12)14-6-7-15-11(13)16/h9-10,14H,2-8H2,1H3,(H3,13,15,16).
What are the key properties of 2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea?
2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea has a molecular weight of 241.33 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]ethylurea is sourced from PubChem (CID 83111436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).