1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea

C19H27N3O3 — CID 111509622

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
SMILESCc1ccc(-c2nc(CNC(=O)NCCCC(C)(C)CO)co2)cc1
InChIInChI=1S/C19H27N3O3/c1-14-5-7-15(8-6-14)17-22-16(12-25-17)11-21-18(24)20-10-4-9-19(2,3)13-23/h5-8,12,23H,4,9-11,13H2,1-3H3,(H2,20,21,24)
InChIKeyJMUZOSBVNIIOBR-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.25
Rot. Bonds8

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea (PubChem CID 111509622) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
PubChem CID111509622
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
SMILESCc1ccc(-c2nc(CNC(=O)NCCCC(C)(C)CO)co2)cc1
InChIInChI=1S/C19H27N3O3/c1-14-5-7-15(8-6-14)17-22-16(12-25-17)11-21-18(24)20-10-4-9-19(2,3)13-23/h5-8,12,23H,4,9-11,13H2,1-3H3,(H2,20,21,24)
InChIKeyJMUZOSBVNIIOBR-UHFFFAOYSA-N
XLogP3.25
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.25
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-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
1-[(1-hydroxycyclohexyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
CID 111509610
1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 111618292
2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]ethanol
CID 110884956
1-(3-hydroxybutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 111507627
1-[2-(hydroxymethyl)cyclohexyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
CID 111631266
cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122065712
ethyl 4-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]butanoate
CID 111591361
1-(3-methoxypropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591877
1-(2-ethyl-2-hydroxybutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 111507637
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 111507638
3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111591351

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea (CID 111509622) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea is Cc1ccc(-c2nc(CNC(=O)NCCCC(C)(C)CO)co2)cc1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea?
The InChIKey is JMUZOSBVNIIOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14-5-7-15(8-6-14)17-22-16(12-25-17)11-21-18(24)20-10-4-9-19(2,3)13-23/h5-8,12,23H,4,9-11,13H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea has a molecular weight of 345.44 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea is sourced from PubChem (CID 111509622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).