[6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide

C21H28N2O2 — CID 58197017

IUPAC[6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide
SMILESCCOCCCc1ccc2c(c1)/C(=N\C#N)C1(CCC(OC)CC1)C2
InChIInChI=1S/C21H28N2O2/c1-3-25-12-4-5-16-6-7-17-14-21(10-8-18(24-2)9-11-21)20(23-15-22)19(17)13-16/h6-7,13,18H,3-5,8-12,14H2,1-2H3/b23-20+
InChIKeyMYHQTBBLKJWOHE-BSYVCWPDSA-N
MW340.47 g/mol
LogP4.06
Rot. Bonds6

About [6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide

[6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide (PubChem CID 58197017) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide.

Molecular Properties

Compound Name[6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide
PubChem CID58197017
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide
SMILESCCOCCCc1ccc2c(c1)/C(=N\C#N)C1(CCC(OC)CC1)C2
InChIInChI=1S/C21H28N2O2/c1-3-25-12-4-5-16-6-7-17-14-21(10-8-18(24-2)9-11-21)20(23-15-22)19(17)13-16/h6-7,13,18H,3-5,8-12,14H2,1-2H3/b23-20+
InChIKeyMYHQTBBLKJWOHE-BSYVCWPDSA-N
XLogP4.06
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide?
The IUPAC name of [6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide (CID 58197017) is [6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide.
What is the SMILES notation for [6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide?
The canonical SMILES for [6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide is CCOCCCc1ccc2c(c1)/C(=N\C#N)C1(CCC(OC)CC1)C2.
What is the InChIKey of [6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide?
The InChIKey is MYHQTBBLKJWOHE-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-3-25-12-4-5-16-6-7-17-14-21(10-8-18(24-2)9-11-21)20(23-15-22)19(17)13-16/h6-7,13,18H,3-5,8-12,14H2,1-2H3/b23-20+.
What are the key properties of [6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide?
[6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide has a molecular weight of 340.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-ethoxypropyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]cyanamide is sourced from PubChem (CID 58197017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).