1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea

C19H30N2O4 — CID 100767604

IUPAC1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
SMILESCOC(CCCC(C)(C)CNC(=O)Nc1ccc2c(c1)COC2)OC
InChIInChI=1S/C19H30N2O4/c1-19(2,9-5-6-17(23-3)24-4)13-20-18(22)21-16-8-7-14-11-25-12-15(14)10-16/h7-8,10,17H,5-6,9,11-13H2,1-4H3,(H2,20,21,22)
InChIKeyDFOXUVKTUOZGFM-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.65
Rot. Bonds9

About 1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea

1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea (PubChem CID 100767604) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea.

Molecular Properties

Compound Name1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
PubChem CID100767604
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
SMILESCOC(CCCC(C)(C)CNC(=O)Nc1ccc2c(c1)COC2)OC
InChIInChI=1S/C19H30N2O4/c1-19(2,9-5-6-17(23-3)24-4)13-20-18(22)21-16-8-7-14-11-25-12-15(14)10-16/h7-8,10,17H,5-6,9,11-13H2,1-4H3,(H2,20,21,22)
InChIKeyDFOXUVKTUOZGFM-UHFFFAOYSA-N
XLogP3.65
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
CID 100767537
1-(1,3-dihydro-2-benzofuran-5-yl)-3-pentan-2-ylurea
CID 118767148
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-2-ethoxy-2-phenylethyl]urea
CID 99839643
1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
CID 99802948
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[4-(propylamino)phenyl]methyl]urea
CID 99836325
2-amino-N-(1,3-dihydro-2-benzofuran-5-yl)-2-methylpentanamide
CID 113357367
1-(5-amino-2,2-dimethylpentyl)-3-phenylurea
CID 114149047
1-(1,3-dihydro-2-benzofuran-5-yl)-3-(3-imidazol-1-ylpropyl)urea
CID 72907827
1-(3-acetylphenyl)-3-(4-methoxy-2,2-dimethylbutyl)urea
CID 104625314
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea
CID 97256038
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea
CID 125167700
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]urea
CID 97157167

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea?
The IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea (CID 100767604) is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea.
What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea?
The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea is COC(CCCC(C)(C)CNC(=O)Nc1ccc2c(c1)COC2)OC.
What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea?
The InChIKey is DFOXUVKTUOZGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-19(2,9-5-6-17(23-3)24-4)13-20-18(22)21-16-8-7-14-11-25-12-15(14)10-16/h7-8,10,17H,5-6,9,11-13H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea?
1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea has a molecular weight of 350.46 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea is sourced from PubChem (CID 100767604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).