3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea

C16H30N2O3 — CID 111459192

IUPAC3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea
SMILESCCCCCN(CCO)C(=O)NC1C2CCOC2C1(C)C
InChIInChI=1S/C16H30N2O3/c1-4-5-6-8-18(9-10-19)15(20)17-13-12-7-11-21-14(12)16(13,2)3/h12-14,19H,4-11H2,1-3H3,(H,17,20)
InChIKeyPIQPRSISUHXUEG-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.99
Rot. Bonds7

About 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea

3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea (PubChem CID 111459192) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea.

Molecular Properties

Compound Name3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea
PubChem CID111459192
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea
SMILESCCCCCN(CCO)C(=O)NC1C2CCOC2C1(C)C
InChIInChI=1S/C16H30N2O3/c1-4-5-6-8-18(9-10-19)15(20)17-13-12-7-11-21-14(12)16(13,2)3/h12-14,19H,4-11H2,1-3H3,(H,17,20)
InChIKeyPIQPRSISUHXUEG-UHFFFAOYSA-N
XLogP1.99
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.99
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

1-(2-hydroxyethyl)-1-pentyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 111120796
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine
CID 111815658
2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N,N-diethylpropanamide
CID 64863898
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 97099608
7,7-dimethyl-N-propyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 54594844
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111506932
1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 97090293
1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125148199
2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-propylacetamide
CID 64865245
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 97220226
1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390229
1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 109398974

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea?
The IUPAC name of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea (CID 111459192) is 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea.
What is the SMILES notation for 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea?
The canonical SMILES for 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea is CCCCCN(CCO)C(=O)NC1C2CCOC2C1(C)C.
What is the InChIKey of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea?
The InChIKey is PIQPRSISUHXUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-5-6-8-18(9-10-19)15(20)17-13-12-7-11-21-14(12)16(13,2)3/h12-14,19H,4-11H2,1-3H3,(H,17,20).
What are the key properties of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea?
3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea has a molecular weight of 298.43 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea is sourced from PubChem (CID 111459192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).