6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one

C21H27NO — CID 130435851

IUPAC6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one
SMILESC=CC1=C(C(=C)N(C)C2CCCCC2)C=C2C(=O)CC(=C)C2C1
InChIInChI=1S/C21H27NO/c1-5-16-12-18-14(2)11-21(23)20(18)13-19(16)15(3)22(4)17-9-7-6-8-10-17/h5,13,17-18H,1-3,6-12H2,4H3
InChIKeyHXNXEFVEHMZSTQ-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.72
Rot. Bonds4

About 6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one

6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one (PubChem CID 130435851) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one.

Molecular Properties

Compound Name6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one
PubChem CID130435851
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one
SMILESC=CC1=C(C(=C)N(C)C2CCCCC2)C=C2C(=O)CC(=C)C2C1
InChIInChI=1S/C21H27NO/c1-5-16-12-18-14(2)11-21(23)20(18)13-19(16)15(3)22(4)17-9-7-6-8-10-17/h5,13,17-18H,1-3,6-12H2,4H3
InChIKeyHXNXEFVEHMZSTQ-UHFFFAOYSA-N
XLogP4.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one?
The IUPAC name of 6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one (CID 130435851) is 6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one.
What is the SMILES notation for 6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one?
The canonical SMILES for 6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one is C=CC1=C(C(=C)N(C)C2CCCCC2)C=C2C(=O)CC(=C)C2C1.
What is the InChIKey of 6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one?
The InChIKey is HXNXEFVEHMZSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-5-16-12-18-14(2)11-21(23)20(18)13-19(16)15(3)22(4)17-9-7-6-8-10-17/h5,13,17-18H,1-3,6-12H2,4H3.
What are the key properties of 6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one?
6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one has a molecular weight of 309.45 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one is sourced from PubChem (CID 130435851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).