1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea

C13H23N3O3 — CID 111486789

IUPAC1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCc1nc(NC(=O)NCCCC(C)(C)CO)oc1C
InChIInChI=1S/C13H23N3O3/c1-9-10(2)19-12(15-9)16-11(18)14-7-5-6-13(3,4)8-17/h17H,5-8H2,1-4H3,(H2,14,15,16,18)
InChIKeyBHIDUURRKYDDAE-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.21
Rot. Bonds6

About 1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea

1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea (PubChem CID 111486789) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
PubChem CID111486789
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCc1nc(NC(=O)NCCCC(C)(C)CO)oc1C
InChIInChI=1S/C13H23N3O3/c1-9-10(2)19-12(15-9)16-11(18)14-7-5-6-13(3,4)8-17/h17H,5-8H2,1-4H3,(H2,14,15,16,18)
InChIKeyBHIDUURRKYDDAE-UHFFFAOYSA-N
XLogP2.21
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(3-hydroxybutyl)urea
CID 111336661
1-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 109397206
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 111618292
1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111470783
1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 75405494
1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)urea
CID 111115016
1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 111474849
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea
CID 111472850
N-(4,5-dimethyl-1,3-oxazol-2-yl)propanamide
CID 21323661
1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618223
(6-hydroxy-5,5-dimethylhexyl)carbamic acid
CID 90923983

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The IUPAC name of 1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea (CID 111486789) is 1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The canonical SMILES for 1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea is Cc1nc(NC(=O)NCCCC(C)(C)CO)oc1C.
What is the InChIKey of 1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The InChIKey is BHIDUURRKYDDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-9-10(2)19-12(15-9)16-11(18)14-7-5-6-13(3,4)8-17/h17H,5-8H2,1-4H3,(H2,14,15,16,18).
What are the key properties of 1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea has a molecular weight of 269.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea is sourced from PubChem (CID 111486789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).