(3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone

C27H41N3O3 — CID 42724108

About (3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone

(3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone (PubChem CID 42724108) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone
• PubChem CID: 42724108
• Molecular Formula: C27H41N3O3
• Molecular Weight: 455.64 g/mol
• Exact Mass: 455.31
• IUPAC Name: (3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone
• SMILES: CCN(CCN1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1)CC1=CCC2CC1C2(C)C
• InChI: InChI=1S/C27H41N3O3/c1-6-28(19-20-7-8-22-17-25(20)27(22,2)3)9-10-29-11-13-30(14-12-29)26(31)21-15-23(32-4)18-24(16-21)33-5/h7,15-16,18,22,25H,6,8-14,17,19H2,1-5H3
• InChIKey: KQPAJYJICMVVEM-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone?

The IUPAC name of (3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone (CID 42724108) is (3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone?

The canonical SMILES for (3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone is CCN(CCN1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1)CC1=CCC2CC1C2(C)C.

What is the InChIKey of (3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone?

The InChIKey is KQPAJYJICMVVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-6-28(19-20-7-8-22-17-25(20)27(22,2)3)9-10-29-11-13-30(14-12-29)26(31)21-15-23(32-4)18-24(16-21)33-5/h7,15-16,18,22,25H,6,8-14,17,19H2,1-5H3.

What are the key properties of (3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone?

(3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone has a molecular weight of 455.64 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42724108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).