1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea

C18H25N3O3 — CID 84599130

IUPAC1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea
SMILESCc1nc(CNC(=O)N(Cc2ccccc2)CC(C)(C)O)oc1C
InChIInChI=1S/C18H25N3O3/c1-13-14(2)24-16(20-13)10-19-17(22)21(12-18(3,4)23)11-15-8-6-5-7-9-15/h5-9,23H,10-12H2,1-4H3,(H,19,22)
InChIKeyLUAMEOHDWQBJOP-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.77
Rot. Bonds6

About 1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea

1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea (PubChem CID 84599130) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea.

Molecular Properties

Compound Name1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea
PubChem CID84599130
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea
SMILESCc1nc(CNC(=O)N(Cc2ccccc2)CC(C)(C)O)oc1C
InChIInChI=1S/C18H25N3O3/c1-13-14(2)24-16(20-13)10-19-17(22)21(12-18(3,4)23)11-15-8-6-5-7-9-15/h5-9,23H,10-12H2,1-4H3,(H,19,22)
InChIKeyLUAMEOHDWQBJOP-UHFFFAOYSA-N
XLogP2.77
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea?
The IUPAC name of 1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea (CID 84599130) is 1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea.
What is the SMILES notation for 1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea?
The canonical SMILES for 1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea is Cc1nc(CNC(=O)N(Cc2ccccc2)CC(C)(C)O)oc1C.
What is the InChIKey of 1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea?
The InChIKey is LUAMEOHDWQBJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13-14(2)24-16(20-13)10-19-17(22)21(12-18(3,4)23)11-15-8-6-5-7-9-15/h5-9,23H,10-12H2,1-4H3,(H,19,22).
What are the key properties of 1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea?
1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea has a molecular weight of 331.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-hydroxy-2-methylpropyl)urea is sourced from PubChem (CID 84599130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).