bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea)

C44H70N10O6 — CID 67903624

IUPACbis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea)
SMILESCC(C)c1ccc(NC(=O)N(C)C)cc1.CC(C)c1ccc(NC(=O)N(C)C)cc1.CN(C)C(=O)Nc1cc(C(C)(C)C)on1.CN(C)C(=O)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/2C12H18N2O.2C10H17N3O2/c2*1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4;2*1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h2*5-9H,1-4H3,(H,13,15);2*6H,1-5H3,(H,11,12,14)
InChIKeyOEHMXXBTNKDPCO-UHFFFAOYSA-N
MW835.11 g/mol
LogP9.94
Rot. Bonds6

About bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea)

bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea) (PubChem CID 67903624) has the molecular formula C44H70N10O6 and a molecular weight of 835.11 g/mol. Its IUPAC name is bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea).

Molecular Properties

Compound Namebis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea)
PubChem CID67903624
Molecular FormulaC44H70N10O6
Molecular Weight835.11 g/mol
Exact Mass834.55
IUPAC Namebis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea)
SMILESCC(C)c1ccc(NC(=O)N(C)C)cc1.CC(C)c1ccc(NC(=O)N(C)C)cc1.CN(C)C(=O)Nc1cc(C(C)(C)C)on1.CN(C)C(=O)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/2C12H18N2O.2C10H17N3O2/c2*1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4;2*1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h2*5-9H,1-4H3,(H,13,15);2*6H,1-5H3,(H,11,12,14)
InChIKeyOEHMXXBTNKDPCO-UHFFFAOYSA-N
XLogP9.94
TPSA181.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.11
LogP ≤ 59.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea)?
The IUPAC name of bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea) (CID 67903624) is bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea).
What is the SMILES notation for bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea)?
The canonical SMILES for bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea) is CC(C)c1ccc(NC(=O)N(C)C)cc1.CC(C)c1ccc(NC(=O)N(C)C)cc1.CN(C)C(=O)Nc1cc(C(C)(C)C)on1.CN(C)C(=O)Nc1cc(C(C)(C)C)on1.
What is the InChIKey of bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea)?
The InChIKey is OEHMXXBTNKDPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N2O.2C10H17N3O2/c2*1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4;2*1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h2*5-9H,1-4H3,(H,13,15);2*6H,1-5H3,(H,11,12,14).
What are the key properties of bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea)?
bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea) has a molecular weight of 835.11 g/mol, XLogP of 9.94, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea) is sourced from PubChem (CID 67903624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).