Cyclobenzaprine

C₂₀H₂₁N — CID 2895

About Cyclobenzaprine

Cyclobenzaprine (PubChem CID 2895) has the molecular formula C₂₀H₂₁N and a molecular weight of 275.40 g/mol. Its IUPAC name is N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine.

Molecular Properties

• Compound Name: Cyclobenzaprine
• PubChem CID: 2895
• Molecular Formula: C₂₀H₂₁N
• Molecular Weight: 275.40 g/mol
• Exact Mass: 275.17
• IUPAC Name: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine
• SMILES: CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
• InChI: InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3
• InChIKey: JURKNVYFZMSNLP-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	275.40
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Cyclobenzaprine?

The IUPAC name of Cyclobenzaprine (CID 2895) is N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine.

What is the SMILES notation for Cyclobenzaprine?

The canonical SMILES for Cyclobenzaprine is CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.

What is the InChIKey of Cyclobenzaprine?

The InChIKey is JURKNVYFZMSNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3.

What are the key properties of Cyclobenzaprine?

Cyclobenzaprine has a molecular weight of 275.40 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclobenzaprine is sourced from PubChem (CID 2895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2895 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 751 — approved-drug record (CC BY-SA 4.0)

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