1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea

C19H27N3O3 — CID 51084689

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)N(C)Cc1c(C)noc1C
InChIInChI=1S/C19H27N3O3/c1-11-7-14-16(8-19(4,5)9-17(14)24-11)20-18(23)22(6)10-15-12(2)21-25-13(15)3/h7,16H,8-10H2,1-6H3,(H,20,23)
InChIKeyLVJBYWKCBVXJAU-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.05
Rot. Bonds3

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea (PubChem CID 51084689) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea
PubChem CID51084689
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)N(C)Cc1c(C)noc1C
InChIInChI=1S/C19H27N3O3/c1-11-7-14-16(8-19(4,5)9-17(14)24-11)20-18(23)22(6)10-15-12(2)21-25-13(15)3/h7,16H,8-10H2,1-6H3,(H,20,23)
InChIKeyLVJBYWKCBVXJAU-UHFFFAOYSA-N
XLogP4.05
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea (CID 51084689) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea is Cc1cc2c(o1)CC(C)(C)CC2NC(=O)N(C)Cc1c(C)noc1C.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea?
The InChIKey is LVJBYWKCBVXJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-11-7-14-16(8-19(4,5)9-17(14)24-11)20-18(23)22(6)10-15-12(2)21-25-13(15)3/h7,16H,8-10H2,1-6H3,(H,20,23).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea has a molecular weight of 345.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea is sourced from PubChem (CID 51084689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).