1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea

C14H28N2O2 — CID 65121623

IUPAC1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea
SMILESCC1(C)CCC(O)(CNC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C14H28N2O2/c1-12(2,3)16-11(17)15-10-14(18)8-6-13(4,5)7-9-14/h18H,6-10H2,1-5H3,(H2,15,16,17)
InChIKeyQXFDMNVGRLNTBQ-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.42
Rot. Bonds2

About 1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea

1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea (PubChem CID 65121623) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea
PubChem CID65121623
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea
SMILESCC1(C)CCC(O)(CNC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C14H28N2O2/c1-12(2,3)16-11(17)15-10-14(18)8-6-13(4,5)7-9-14/h18H,6-10H2,1-5H3,(H2,15,16,17)
InChIKeyQXFDMNVGRLNTBQ-UHFFFAOYSA-N
XLogP2.42
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea (CID 65121623) is 1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea is CC1(C)CCC(O)(CNC(=O)NC(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea?
The InChIKey is QXFDMNVGRLNTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-12(2,3)16-11(17)15-10-14(18)8-6-13(4,5)7-9-14/h18H,6-10H2,1-5H3,(H2,15,16,17).
What are the key properties of 1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea?
1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea has a molecular weight of 256.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea is sourced from PubChem (CID 65121623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).