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

C31H30N2O — CID 19749649

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

N-[4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl]acetamide (PubChem CID 19749649) has the molecular formula C31H30N2O and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl]acetamide
• PubChem CID: 19749649
• Molecular Formula: C31H30N2O
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.24
• IUPAC Name: N-[4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc1
• InChI: InChI=1S/C31H30N2O/c1-23(34)32-28-16-12-24(13-17-28)7-6-20-33-21-18-27(19-22-33)31-29-10-4-2-8-25(29)14-15-26-9-3-5-11-30(26)31/h2-17H,18-22H2,1H3,(H,32,34)/b7-6+
• InChIKey: JJUIJXSRBVCIAW-VOTSOKGWSA-N
• XLogP: 6.74
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	6.74
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-[4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl]acetamide?

The IUPAC name of N-[4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl]acetamide (CID 19749649) is N-[4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc1.

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

The InChIKey is JJUIJXSRBVCIAW-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H30N2O/c1-23(34)32-28-16-12-24(13-17-28)7-6-20-33-21-18-27(19-22-33)31-29-10-4-2-8-25(29)14-15-26-9-3-5-11-30(26)31/h2-17H,18-22H2,1H3,(H,32,34)/b7-6+.

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

N-[4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl]acetamide has a molecular weight of 446.59 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 19749649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).