1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea

C19H32N2O3 — CID 91644519

IUPAC1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea
SMILESCC1CCC(N(CC2CCCO2)C(=O)NC2CC3CCC2O3)CC1
InChIInChI=1S/C19H32N2O3/c1-13-4-6-14(7-5-13)21(12-16-3-2-10-23-16)19(22)20-17-11-15-8-9-18(17)24-15/h13-18H,2-12H2,1H3,(H,20,22)
InChIKeyMJTFYTHVRJIBSJ-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.08
Rot. Bonds4

About 1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea

1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 91644519) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea
PubChem CID91644519
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea
SMILESCC1CCC(N(CC2CCCO2)C(=O)NC2CC3CCC2O3)CC1
InChIInChI=1S/C19H32N2O3/c1-13-4-6-14(7-5-13)21(12-16-3-2-10-23-16)19(22)20-17-11-15-8-9-18(17)24-15/h13-18H,2-12H2,1H3,(H,20,22)
InChIKeyMJTFYTHVRJIBSJ-UHFFFAOYSA-N
XLogP3.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea with MolForge

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Related Compounds

1-(3-Bicyclo[3.1.0]hexanyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 128912932
1-(7-Oxabicyclo[2.2.1]heptan-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 75426454
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide
CID 86800456
1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 98873432
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 98873434
1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 124784736
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 124784737
(3S)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrrolidine-1-carboxamide
CID 129429868
(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrrolidine-1-carboxamide
CID 129429869
(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrrolidine-1-carboxamide
CID 129445682
(3S)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrrolidine-1-carboxamide
CID 129445683
1-Methyl-1-(4-methylcyclohexyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 60482183

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea (CID 91644519) is 1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea is CC1CCC(N(CC2CCCO2)C(=O)NC2CC3CCC2O3)CC1.
What is the InChIKey of 1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea?
The InChIKey is MJTFYTHVRJIBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-13-4-6-14(7-5-13)21(12-16-3-2-10-23-16)19(22)20-17-11-15-8-9-18(17)24-15/h13-18H,2-12H2,1H3,(H,20,22).
What are the key properties of 1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea?
1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 336.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 91644519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).