5'-Bromo-4-methoxy-5''-methyldispiro[cyclohexane-1,2'-[1]-benzofuran-3',2''-imidazol]-4''-amine

C17H20BrN3O2 — CID 67979552

IUPAC—
SMILESCOC1CCC2(CC1)Oc1ccc(Br)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C17H20BrN3O2/c1-10-15(19)21-17(20-10)13-9-11(18)3-4-14(13)23-16(17)7-5-12(22-2)6-8-16/h3-4,9,12H,5-8H2,1-2H3,(H2,19,21)
InChIKeyJCRQLFDPHZWIEQ-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.15
Rot. Bonds1

About 5'-Bromo-4-methoxy-5''-methyldispiro[cyclohexane-1,2'-[1]-benzofuran-3',2''-imidazol]-4''-amine

5'-Bromo-4-methoxy-5''-methyldispiro[cyclohexane-1,2'-[1]-benzofuran-3',2''-imidazol]-4''-amine (PubChem CID 67979552) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol.

Molecular Properties

Compound Name5'-Bromo-4-methoxy-5''-methyldispiro[cyclohexane-1,2'-[1]-benzofuran-3',2''-imidazol]-4''-amine
PubChem CID67979552
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name—
SMILESCOC1CCC2(CC1)Oc1ccc(Br)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C17H20BrN3O2/c1-10-15(19)21-17(20-10)13-9-11(18)3-4-14(13)23-16(17)7-5-12(22-2)6-8-16/h3-4,9,12H,5-8H2,1-2H3,(H2,19,21)
InChIKeyJCRQLFDPHZWIEQ-UHFFFAOYSA-N
XLogP3.15
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5'-Bromo-4-methoxy-5''-methyldispiro[cyclohexane-1,2'-[1]-benzofuran-3',2''-imidazol]-4''-amine?
The IUPAC name of 5'-Bromo-4-methoxy-5''-methyldispiro[cyclohexane-1,2'-[1]-benzofuran-3',2''-imidazol]-4''-amine (CID 67979552) is not available.
What is the SMILES notation for 5'-Bromo-4-methoxy-5''-methyldispiro[cyclohexane-1,2'-[1]-benzofuran-3',2''-imidazol]-4''-amine?
The canonical SMILES for 5'-Bromo-4-methoxy-5''-methyldispiro[cyclohexane-1,2'-[1]-benzofuran-3',2''-imidazol]-4''-amine is COC1CCC2(CC1)Oc1ccc(Br)cc1C21N=C(C)C(N)=N1.
What is the InChIKey of 5'-Bromo-4-methoxy-5''-methyldispiro[cyclohexane-1,2'-[1]-benzofuran-3',2''-imidazol]-4''-amine?
The InChIKey is JCRQLFDPHZWIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-10-15(19)21-17(20-10)13-9-11(18)3-4-14(13)23-16(17)7-5-12(22-2)6-8-16/h3-4,9,12H,5-8H2,1-2H3,(H2,19,21).
What are the key properties of 5'-Bromo-4-methoxy-5''-methyldispiro[cyclohexane-1,2'-[1]-benzofuran-3',2''-imidazol]-4''-amine?
5'-Bromo-4-methoxy-5''-methyldispiro[cyclohexane-1,2'-[1]-benzofuran-3',2''-imidazol]-4''-amine has a molecular weight of 378.27 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-Bromo-4-methoxy-5''-methyldispiro[cyclohexane-1,2'-[1]-benzofuran-3',2''-imidazol]-4''-amine is sourced from PubChem (CID 67979552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).