1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea

C9H18N2O2 — CID 139383918

IUPAC1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea
SMILESCNC(=O)NC1CCCC(C)(O)C1
InChIInChI=1S/C9H18N2O2/c1-9(13)5-3-4-7(6-9)11-8(12)10-2/h7,13H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyYGIUXTWCVNVKRD-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.61
Rot. Bonds1

About 1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea

1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea (PubChem CID 139383918) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea
PubChem CID139383918
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea
SMILESCNC(=O)NC1CCCC(C)(O)C1
InChIInChI=1S/C9H18N2O2/c1-9(13)5-3-4-7(6-9)11-8(12)10-2/h7,13H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyYGIUXTWCVNVKRD-UHFFFAOYSA-N
XLogP0.61
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea?
The IUPAC name of 1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea (CID 139383918) is 1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea.
What is the SMILES notation for 1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea?
The canonical SMILES for 1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea is CNC(=O)NC1CCCC(C)(O)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea?
The InChIKey is YGIUXTWCVNVKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-9(13)5-3-4-7(6-9)11-8(12)10-2/h7,13H,3-6H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea?
1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea has a molecular weight of 186.25 g/mol, XLogP of 0.61, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylcyclohexyl)-3-methylurea is sourced from PubChem (CID 139383918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).