1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine

C24H31ClN2O3 — CID 12686486

About 1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine

1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine (PubChem CID 12686486) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine
• PubChem CID: 12686486
• Molecular Formula: C24H31ClN2O3
• Molecular Weight: 430.98 g/mol
• Exact Mass: 430.20
• IUPAC Name: 1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine
• SMILES: COc1cc2c(cc1OC)C(CCN1CCN(c3cccc(Cl)c3)CC1)OCCC2
• InChI: InChI=1S/C24H31ClN2O3/c1-28-23-15-18-5-4-14-30-22(21(18)17-24(23)29-2)8-9-26-10-12-27(13-11-26)20-7-3-6-19(25)16-20/h3,6-7,15-17,22H,4-5,8-14H2,1-2H3
• InChIKey: MKYIRYPTDJPVTG-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.98
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine?

The IUPAC name of 1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine (CID 12686486) is 1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine.

What is the SMILES notation for 1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine?

The canonical SMILES for 1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine is COc1cc2c(cc1OC)C(CCN1CCN(c3cccc(Cl)c3)CC1)OCCC2.

What is the InChIKey of 1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine?

The InChIKey is MKYIRYPTDJPVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-28-23-15-18-5-4-14-30-22(21(18)17-24(23)29-2)8-9-26-10-12-27(13-11-26)20-7-3-6-19(25)16-20/h3,6-7,15-17,22H,4-5,8-14H2,1-2H3.

What are the key properties of 1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine?

1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine has a molecular weight of 430.98 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine is sourced from PubChem (CID 12686486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).