1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea

C14H27N3O2 — CID 102897713

IUPAC1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea
SMILESCN(C)C(=O)NCCNCC1CCC2(CCCC2)O1
InChIInChI=1S/C14H27N3O2/c1-17(2)13(18)16-10-9-15-11-12-5-8-14(19-12)6-3-4-7-14/h12,15H,3-11H2,1-2H3,(H,16,18)
InChIKeyIKITYRVHYVVKDU-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.34
Rot. Bonds5

About 1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea

1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea (PubChem CID 102897713) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea
PubChem CID102897713
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea
SMILESCN(C)C(=O)NCCNCC1CCC2(CCCC2)O1
InChIInChI=1S/C14H27N3O2/c1-17(2)13(18)16-10-9-15-11-12-5-8-14(19-12)6-3-4-7-14/h12,15H,3-11H2,1-2H3,(H,16,18)
InChIKeyIKITYRVHYVVKDU-UHFFFAOYSA-N
XLogP1.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.34
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 1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea (CID 102897713) is 1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea is CN(C)C(=O)NCCNCC1CCC2(CCCC2)O1.
What is the InChIKey of 1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea?
The InChIKey is IKITYRVHYVVKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-17(2)13(18)16-10-9-15-11-12-5-8-14(19-12)6-3-4-7-14/h12,15H,3-11H2,1-2H3,(H,16,18).
What are the key properties of 1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea?
1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea has a molecular weight of 269.39 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)ethyl]urea is sourced from PubChem (CID 102897713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).