N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen

C21H33NO — CID 163402310

About N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen

N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen (PubChem CID 163402310) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen
• PubChem CID: 163402310
• Molecular Formula: C21H33NO
• Molecular Weight: 315.50 g/mol
• Exact Mass: 315.26
• IUPAC Name: N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen
• SMILES: CC.CC.O=C(NCCC1=CC=CCC=C1)C1=CC2CC2C=C1.[H][H]
• InChI: InChI=1S/C17H19NO.2C2H6.H2/c19-17(15-8-7-14-11-16(14)12-15)18-10-9-13-5-3-1-2-4-6-13;2*1-2;/h1,3-8,12,14,16H,2,9-11H2,(H,18,19);2*1-2H3;1H
• InChIKey: HHKHUDHITNESRU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	315.50
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen?

The IUPAC name of N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen (CID 163402310) is N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen.

What is the SMILES notation for N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen?

The canonical SMILES for N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen is CC.CC.O=C(NCCC1=CC=CCC=C1)C1=CC2CC2C=C1.[H][H].

What is the InChIKey of N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen?

The InChIKey is HHKHUDHITNESRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO.2C2H6.H2/c19-17(15-8-7-14-11-16(14)12-15)18-10-9-13-5-3-1-2-4-6-13;2*1-2;/h1,3-8,12,14,16H,2,9-11H2,(H,18,19);2*1-2H3;1H.

What are the key properties of N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen?

N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen has a molecular weight of 315.50 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 163402310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).