3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

C30H35ClN2O2 — CID 139684784

About 3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 139684784) has the molecular formula C30H35ClN2O2 and a molecular weight of 491.08 g/mol. Its IUPAC name is 3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

• Compound Name: 3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
• PubChem CID: 139684784
• Molecular Formula: C30H35ClN2O2
• Molecular Weight: 491.08 g/mol
• Exact Mass: 490.24
• IUPAC Name: 3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
• SMILES: COc1c(CCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c(C(C)C)cccc1=O
• InChI: InChI=1S/C30H35ClN2O2/c1-22(2)26-10-7-11-28(34)30(35-3)27(26)16-17-32-18-20-33(21-19-32)29(23-8-5-4-6-9-23)24-12-14-25(31)15-13-24/h4-15,22,29H,16-21H2,1-3H3
• InChIKey: CFHXWAOLLAPDMT-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.08
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?

The IUPAC name of 3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 139684784) is 3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

What is the SMILES notation for 3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?

The canonical SMILES for 3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is COc1c(CCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c(C(C)C)cccc1=O.

What is the InChIKey of 3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?

The InChIKey is CFHXWAOLLAPDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O2/c1-22(2)26-10-7-11-28(34)30(35-3)27(26)16-17-32-18-20-33(21-19-32)29(23-8-5-4-6-9-23)24-12-14-25(31)15-13-24/h4-15,22,29H,16-21H2,1-3H3.

What are the key properties of 3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?

3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 491.08 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 139684784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).