N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide

C31H32N2O — CID 22990707

About N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide

N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide (PubChem CID 22990707) has the molecular formula C31H32N2O and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide
• PubChem CID: 22990707
• Molecular Formula: C31H32N2O
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.25
• IUPAC Name: N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(CCCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1
• InChI: InChI=1S/C31H32N2O/c1-23(34)32-28-12-6-8-24(22-28)9-7-19-33-20-17-27(18-21-33)31-29-13-4-2-10-25(29)15-16-26-11-3-5-14-30(26)31/h2-6,8,10-16,22H,7,9,17-21H2,1H3,(H,32,34)
• InChIKey: IEQXOIDQIWZRBC-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide?

The IUPAC name of N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide (CID 22990707) is N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide.

What is the SMILES notation for N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide?

The canonical SMILES for N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide is CC(=O)Nc1cccc(CCCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1.

What is the InChIKey of N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide?

The InChIKey is IEQXOIDQIWZRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O/c1-23(34)32-28-12-6-8-24(22-28)9-7-19-33-20-17-27(18-21-33)31-29-13-4-2-10-25(29)15-16-26-11-3-5-14-30(26)31/h2-6,8,10-16,22H,7,9,17-21H2,1H3,(H,32,34).

What are the key properties of N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide?

N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide has a molecular weight of 448.61 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide is sourced from PubChem (CID 22990707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).