[4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide

C21H28N2O — CID 58197984

IUPAC[4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide
SMILESCOC1CCC2(CC1)Cc1ccc(CCC(C)C)cc1/C2=N\C#N
InChIInChI=1S/C21H28N2O/c1-15(2)4-5-16-6-7-17-13-21(10-8-18(24-3)9-11-21)20(23-14-22)19(17)12-16/h6-7,12,15,18H,4-5,8-11,13H2,1-3H3/b23-20+
InChIKeyQJXMFHQGKYHOGP-BSYVCWPDSA-N
MW324.47 g/mol
LogP4.68
Rot. Bonds4

About [4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide

[4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide (PubChem CID 58197984) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is [4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide.

Molecular Properties

Compound Name[4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide
PubChem CID58197984
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name[4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide
SMILESCOC1CCC2(CC1)Cc1ccc(CCC(C)C)cc1/C2=N\C#N
InChIInChI=1S/C21H28N2O/c1-15(2)4-5-16-6-7-17-13-21(10-8-18(24-3)9-11-21)20(23-14-22)19(17)12-16/h6-7,12,15,18H,4-5,8-11,13H2,1-3H3/b23-20+
InChIKeyQJXMFHQGKYHOGP-BSYVCWPDSA-N
XLogP4.68
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide?
The IUPAC name of [4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide (CID 58197984) is [4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide.
What is the SMILES notation for [4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide?
The canonical SMILES for [4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide is COC1CCC2(CC1)Cc1ccc(CCC(C)C)cc1/C2=N\C#N.
What is the InChIKey of [4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide?
The InChIKey is QJXMFHQGKYHOGP-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H28N2O/c1-15(2)4-5-16-6-7-17-13-21(10-8-18(24-3)9-11-21)20(23-14-22)19(17)12-16/h6-7,12,15,18H,4-5,8-11,13H2,1-3H3/b23-20+.
What are the key properties of [4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide?
[4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide has a molecular weight of 324.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4'-methoxy-6-(3-methylbutyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide is sourced from PubChem (CID 58197984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).