6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole

C35H43N3O3 — CID 157360866

IUPAC6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2cc(N)oc2c1.CC(C)(C)c1nccc2occc12.Cc1nc2ccc(C(C)(C)C)cc2o1
InChIInChI=1S/2C12H15NO.C11H13NO/c1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-12(2,3)9-5-4-8-6-11(13)14-10(8)7-9;1-11(2,3)10-8-5-7-13-9(8)4-6-12-10/h5-7H,1-4H3;4-7H,13H2,1-3H3;4-7H,1-3H3
InChIKeyBIPWOZIVCAFRCP-UHFFFAOYSA-N
MW553.75 g/mol
LogP9.87
Rot. Bonds

About 6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole

6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole (PubChem CID 157360866) has the molecular formula C35H43N3O3 and a molecular weight of 553.75 g/mol. Its IUPAC name is 6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole
PubChem CID157360866
Molecular FormulaC35H43N3O3
Molecular Weight553.75 g/mol
Exact Mass553.33
IUPAC Name6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2cc(N)oc2c1.CC(C)(C)c1nccc2occc12.Cc1nc2ccc(C(C)(C)C)cc2o1
InChIInChI=1S/2C12H15NO.C11H13NO/c1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-12(2,3)9-5-4-8-6-11(13)14-10(8)7-9;1-11(2,3)10-8-5-7-13-9(8)4-6-12-10/h5-7H,1-4H3;4-7H,13H2,1-3H3;4-7H,1-3H3
InChIKeyBIPWOZIVCAFRCP-UHFFFAOYSA-N
XLogP9.87
TPSA91.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethoxy-N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]benzamide
CID 1414353
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 1114156
3-butoxy-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 1613021
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 743077
4-ethyl-3-[2-[3-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 68209164
N-[3-(5-Ethyl-benzooxazol-2-yl)-phenyl]-nicotinamide
CID 645036
2-(3-methoxyphenyl)-N-(1-methyl-2-pyridin-3-ylethyl)-1,3-benzoxazole-6-carboxamide
CID 23723638
2-(4-methoxybenzyl)-N-[1-(4-pyridinyl)propyl]-1,3-benzoxazole-6-carboxamide
CID 24791026
2-[3-(5-Methoxy-3-pyridyl)phenyl]-1,3-benzoxazole-4-carboxamide
CID 71819278
N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride
CID 164523943
4-ethyl-3-[2-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 68209624
US10035777, Example 84
CID 118864096

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole?
The IUPAC name of 6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole (CID 157360866) is 6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole?
The canonical SMILES for 6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole is CC(C)(C)c1ccc2cc(N)oc2c1.CC(C)(C)c1nccc2occc12.Cc1nc2ccc(C(C)(C)C)cc2o1.
What is the InChIKey of 6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole?
The InChIKey is BIPWOZIVCAFRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15NO.C11H13NO/c1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-12(2,3)9-5-4-8-6-11(13)14-10(8)7-9;1-11(2,3)10-8-5-7-13-9(8)4-6-12-10/h5-7H,1-4H3;4-7H,13H2,1-3H3;4-7H,1-3H3.
What are the key properties of 6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole?
6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole has a molecular weight of 553.75 g/mol, XLogP of 9.87, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-benzofuran-2-amine;4-tert-butylfuro[3,2-c]pyridine;6-tert-butyl-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 157360866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).