[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone

C₃₀H₃₈ClN₅O₂ — CID 142349515

About [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 142349515) has the molecular formula C₃₀H₃₈ClN₅O₂ and a molecular weight of 536.12 g/mol. Its IUPAC name is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
• PubChem CID: 142349515
• Molecular Formula: C₃₀H₃₈ClN₅O₂
• Molecular Weight: 536.12 g/mol
• Exact Mass: 535.27
• IUPAC Name: [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
• SMILES: COCCCn1cc(CN2CCN(c3ccccc3Cl)CC2)cc1C(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C30H38ClN5O2/c1-38-21-7-12-36-24-25(23-32-13-15-34(16-14-32)28-11-6-5-10-27(28)31)22-29(36)30(37)35-19-17-33(18-20-35)26-8-3-2-4-9-26/h2-6,8-11,22,24H,7,12-21,23H2,1H3
• InChIKey: RLQDZLCXQQHGEF-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 44.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.12
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 142349515) is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is COCCCn1cc(CN2CCN(c3ccccc3Cl)CC2)cc1C(=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The InChIKey is RLQDZLCXQQHGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O2/c1-38-21-7-12-36-24-25(23-32-13-15-34(16-14-32)28-11-6-5-10-27(28)31)22-29(36)30(37)35-19-17-33(18-20-35)26-8-3-2-4-9-26/h2-6,8-11,22,24H,7,12-21,23H2,1H3.

What are the key properties of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 536.12 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 142349515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142349515 — identifiers, structure, computed properties (public domain)

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