1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea

C15H27N3O2 — CID 23468965

IUPAC1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea
SMILESCCCCCCNC(=O)N(CCCC)c1nc(C)co1
InChIInChI=1S/C15H27N3O2/c1-4-6-8-9-10-16-14(19)18(11-7-5-2)15-17-13(3)12-20-15/h12H,4-11H2,1-3H3,(H,16,19)
InChIKeyQVHXBSBPDZGHIQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.88
Rot. Bonds9

About 1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea

1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea (PubChem CID 23468965) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea.

Molecular Properties

Compound Name1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea
PubChem CID23468965
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea
SMILESCCCCCCNC(=O)N(CCCC)c1nc(C)co1
InChIInChI=1S/C15H27N3O2/c1-4-6-8-9-10-16-14(19)18(11-7-5-2)15-17-13(3)12-20-15/h12H,4-11H2,1-3H3,(H,16,19)
InChIKeyQVHXBSBPDZGHIQ-UHFFFAOYSA-N
XLogP3.88
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-2-methyl-N-(4-methyl-1,3-oxazol-2-yl)propanamide
CID 12556899
(2S)-N-butyl-2-methyl-N-(4-methyl-1,3-oxazol-2-yl)butanamide
CID 12556890
1-(2-methylphenyl)-1,3-dioctadecylurea
CID 141260118
1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
1,1,3-tri(undecyl)urea
CID 168918847
2-[[acetyl(pentyl)amino]methyl]-N-pentyl-1,3-oxazole-4-carboxamide
CID 4242407
methane;1,1,3-trioctylurea
CID 163789497
4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide
CID 14294049
2-(methylaminomethyl)-N-nonyl-1,3-oxazole-4-carboxamide
CID 3868845
N-butyl-N-(4-butyl-1,3-oxazol-2-yl)-2-methylpropanamide
CID 12556915
3-methyl-N-pentyl-1,2-oxazole-5-carboxamide
CID 137320445
N-hexyl-2-methylquinoline-3-carboxamide
CID 110489615

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea?
The IUPAC name of 1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea (CID 23468965) is 1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea.
What is the SMILES notation for 1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea?
The canonical SMILES for 1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea is CCCCCCNC(=O)N(CCCC)c1nc(C)co1.
What is the InChIKey of 1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea?
The InChIKey is QVHXBSBPDZGHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-4-6-8-9-10-16-14(19)18(11-7-5-2)15-17-13(3)12-20-15/h12H,4-11H2,1-3H3,(H,16,19).
What are the key properties of 1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea?
1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea has a molecular weight of 281.40 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-hexyl-1-(4-methyl-1,3-oxazol-2-yl)urea is sourced from PubChem (CID 23468965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).