5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide

C18H29NO — CID 146167014

IUPAC5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide
SMILESCCC(C)(C)NC(=O)C1=CC2CC(C(C)C)C1C=C2C
InChIInChI=1S/C18H29NO/c1-7-18(5,6)19-17(20)16-10-13-9-14(11(2)3)15(16)8-12(13)4/h8,10-11,13-15H,7,9H2,1-6H3,(H,19,20)
InChIKeyMWISDFHNDGNFQX-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.09
Rot. Bonds4

About 5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide

5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide (PubChem CID 146167014) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide
PubChem CID146167014
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide
SMILESCCC(C)(C)NC(=O)C1=CC2CC(C(C)C)C1C=C2C
InChIInChI=1S/C18H29NO/c1-7-18(5,6)19-17(20)16-10-13-9-14(11(2)3)15(16)8-12(13)4/h8,10-11,13-15H,7,9H2,1-6H3,(H,19,20)
InChIKeyMWISDFHNDGNFQX-UHFFFAOYSA-N
XLogP4.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide?
The IUPAC name of 5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide (CID 146167014) is 5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide?
The canonical SMILES for 5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide is CCC(C)(C)NC(=O)C1=CC2CC(C(C)C)C1C=C2C.
What is the InChIKey of 5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide?
The InChIKey is MWISDFHNDGNFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-7-18(5,6)19-17(20)16-10-13-9-14(11(2)3)15(16)8-12(13)4/h8,10-11,13-15H,7,9H2,1-6H3,(H,19,20).
What are the key properties of 5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide?
5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide has a molecular weight of 275.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide is sourced from PubChem (CID 146167014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).