1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea

C14H28N2O2 — CID 115759165

IUPAC1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea
SMILESCCCCCC(C)(C)CNC(=O)NC1CCOC1
InChIInChI=1S/C14H28N2O2/c1-4-5-6-8-14(2,3)11-15-13(17)16-12-7-9-18-10-12/h12H,4-11H2,1-3H3,(H2,15,16,17)
InChIKeyDRDNVCFUWPDJRK-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.68
Rot. Bonds7

About 1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea

1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea (PubChem CID 115759165) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea
PubChem CID115759165
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea
SMILESCCCCCC(C)(C)CNC(=O)NC1CCOC1
InChIInChI=1S/C14H28N2O2/c1-4-5-6-8-14(2,3)11-15-13(17)16-12-7-9-18-10-12/h12H,4-11H2,1-3H3,(H2,15,16,17)
InChIKeyDRDNVCFUWPDJRK-UHFFFAOYSA-N
XLogP2.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(oxolan-3-yl)urea
CID 115755742
1-(3-amino-3-hydroxyimino-2,2-dimethylpropyl)-3-(oxolan-3-yl)urea
CID 104873824
1-(oxolan-3-yl)-3-(3-propoxypropyl)urea
CID 116657253
1-(oxolan-3-yl)-3-(2,3,3-trimethylbutyl)urea
CID 115759088
1-cyclobutyl-3-(5-hydroxy-2,2-dimethylpentyl)urea
CID 103899088
1-tert-butyl-3-(oxolan-3-yl)urea
CID 115755738
N-[2-(oxolan-3-ylcarbamoylamino)ethyl]acetamide
CID 115759237
2-amino-N-(oxolan-3-yl)hexanamide
CID 80713232
1-cyclopropyl-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103708347
1-(2-chloroprop-2-enyl)-3-(oxolan-3-yl)urea
CID 115759096
(2S)-2-(oxolan-3-ylcarbamoylamino)hexanoic acid
CID 107144880
N-(2,2-dimethylundecyl)-1,3-dioxan-5-amine
CID 173351165

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea?
The IUPAC name of 1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea (CID 115759165) is 1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea is CCCCCC(C)(C)CNC(=O)NC1CCOC1.
What is the InChIKey of 1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea?
The InChIKey is DRDNVCFUWPDJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-4-5-6-8-14(2,3)11-15-13(17)16-12-7-9-18-10-12/h12H,4-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea?
1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea has a molecular weight of 256.39 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea is sourced from PubChem (CID 115759165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).