1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea

C19H27N3O3 — CID 110923046

IUPAC1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
SMILESCc1ccc(-c2nc(CCNC(=O)NCC(O)CC(C)C)co2)cc1
InChIInChI=1S/C19H27N3O3/c1-13(2)10-17(23)11-21-19(24)20-9-8-16-12-25-18(22-16)15-6-4-14(3)5-7-15/h4-7,12-13,17,23H,8-11H2,1-3H3,(H2,20,21,24)
InChIKeyRDFBMJIHGWSOEX-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.90
Rot. Bonds8

About 1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea

1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea (PubChem CID 110923046) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
PubChem CID110923046
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
SMILESCc1ccc(-c2nc(CCNC(=O)NCC(O)CC(C)C)co2)cc1
InChIInChI=1S/C19H27N3O3/c1-13(2)10-17(23)11-21-19(24)20-9-8-16-12-25-18(22-16)15-6-4-14(3)5-7-15/h4-7,12-13,17,23H,8-11H2,1-3H3,(H2,20,21,24)
InChIKeyRDFBMJIHGWSOEX-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea?
The IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea (CID 110923046) is 1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea.
What is the SMILES notation for 1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea?
The canonical SMILES for 1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea is Cc1ccc(-c2nc(CCNC(=O)NCC(O)CC(C)C)co2)cc1.
What is the InChIKey of 1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea?
The InChIKey is RDFBMJIHGWSOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13(2)10-17(23)11-21-19(24)20-9-8-16-12-25-18(22-16)15-6-4-14(3)5-7-15/h4-7,12-13,17,23H,8-11H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea?
1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea has a molecular weight of 345.44 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea is sourced from PubChem (CID 110923046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).