1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea

C14H28N2O3 — CID 111455496

IUPAC1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea
SMILESCC(C)CCC(C)(O)CNC(=O)NCC1(C)COC1
InChIInChI=1S/C14H28N2O3/c1-11(2)5-6-14(4,18)8-16-12(17)15-7-13(3)9-19-10-13/h11,18H,5-10H2,1-4H3,(H2,15,16,17)
InChIKeyNWKNXIBWDKDLIL-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.51
Rot. Bonds7

About 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea

1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea (PubChem CID 111455496) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea
PubChem CID111455496
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea
SMILESCC(C)CCC(C)(O)CNC(=O)NCC1(C)COC1
InChIInChI=1S/C14H28N2O3/c1-11(2)5-6-14(4,18)8-16-12(17)15-7-13(3)9-19-10-13/h11,18H,5-10H2,1-4H3,(H2,15,16,17)
InChIKeyNWKNXIBWDKDLIL-UHFFFAOYSA-N
XLogP1.51
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111450167
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 111454512
1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea
CID 111455658
1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111454376
4,4,4-trifluoro-N-(2-hydroxy-2,5-dimethylhexyl)butanamide
CID 111485192
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111455276
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 111507638
1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea
CID 111454969
1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
CID 111455473
1-cyclopropyl-3-[(3-methyloxetan-3-yl)methyl]urea
CID 115624323
5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685725
2-(5-chloro-3-methyl-1,2-oxazol-4-yl)-N-(2-hydroxy-2,5-dimethylhexyl)acetamide
CID 111485507

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea?
The IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea (CID 111455496) is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea is CC(C)CCC(C)(O)CNC(=O)NCC1(C)COC1.
What is the InChIKey of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea?
The InChIKey is NWKNXIBWDKDLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-11(2)5-6-14(4,18)8-16-12(17)15-7-13(3)9-19-10-13/h11,18H,5-10H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea?
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea has a molecular weight of 272.39 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea is sourced from PubChem (CID 111455496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).