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

C21H28N2O — CID 58197675

IUPAC(4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide
SMILESCCCCCc1ccc2c(c1)/C(=N\C#N)C1(CCC(OC)CC1)C2
InChIInChI=1S/C21H28N2O/c1-3-4-5-6-16-7-8-17-14-21(11-9-18(24-2)10-12-21)20(23-15-22)19(17)13-16/h7-8,13,18H,3-6,9-12,14H2,1-2H3/b23-20+
InChIKeyRUYZCJKHJVQQPO-BSYVCWPDSA-N
MW324.47 g/mol
LogP4.82
Rot. Bonds5

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

(4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide (PubChem CID 58197675) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide
PubChem CID58197675
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide
SMILESCCCCCc1ccc2c(c1)/C(=N\C#N)C1(CCC(OC)CC1)C2
InChIInChI=1S/C21H28N2O/c1-3-4-5-6-16-7-8-17-14-21(11-9-18(24-2)10-12-21)20(23-15-22)19(17)13-16/h7-8,13,18H,3-6,9-12,14H2,1-2H3/b23-20+
InChIKeyRUYZCJKHJVQQPO-BSYVCWPDSA-N
XLogP4.82
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide?
The IUPAC name of (4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide (CID 58197675) is (4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide.
What is the SMILES notation for (4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide?
The canonical SMILES for (4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide is CCCCCc1ccc2c(c1)/C(=N\C#N)C1(CCC(OC)CC1)C2.
What is the InChIKey of (4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide?
The InChIKey is RUYZCJKHJVQQPO-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H28N2O/c1-3-4-5-6-16-7-8-17-14-21(11-9-18(24-2)10-12-21)20(23-15-22)19(17)13-16/h7-8,13,18H,3-6,9-12,14H2,1-2H3/b23-20+.
What are the key properties of (4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide?
(4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide has a molecular weight of 324.47 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'-methoxy-6-pentylspiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide is sourced from PubChem (CID 58197675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).