N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride

C28H38Cl2N4O4 — CID 139793566

About N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride

N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride (PubChem CID 139793566) has the molecular formula C28H38Cl2N4O4 and a molecular weight of 565.54 g/mol. Its IUPAC name is N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride
• PubChem CID: 139793566
• Molecular Formula: C28H38Cl2N4O4
• Molecular Weight: 565.54 g/mol
• Exact Mass: 564.23
• IUPAC Name: N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride
• SMILES: COc1ccc(COc2ccccc2N2CCN(CCCNC(=O)c3cccn3C)CC2)cc1OC.Cl.Cl
• InChI: InChI=1S/C28H36N4O4.2ClH/c1-30-14-6-9-24(30)28(33)29-13-7-15-31-16-18-32(19-17-31)23-8-4-5-10-25(23)36-21-22-11-12-26(34-2)27(20-22)35-3;;/h4-6,8-12,14,20H,7,13,15-19,21H2,1-3H3,(H,29,33);2*1H
• InChIKey: COFBTGGIVLPWQK-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 68.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride?

The IUPAC name of N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride (CID 139793566) is N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride.

What is the SMILES notation for N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride?

The canonical SMILES for N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride is COc1ccc(COc2ccccc2N2CCN(CCCNC(=O)c3cccn3C)CC2)cc1OC.Cl.Cl.

What is the InChIKey of N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride?

The InChIKey is COFBTGGIVLPWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4.2ClH/c1-30-14-6-9-24(30)28(33)29-13-7-15-31-16-18-32(19-17-31)23-8-4-5-10-25(23)36-21-22-11-12-26(34-2)27(20-22)35-3;;/h4-6,8-12,14,20H,7,13,15-19,21H2,1-3H3,(H,29,33);2*1H.

What are the key properties of N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride?

N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride has a molecular weight of 565.54 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]piperazin-1-yl]propyl]-1-methylpyrrole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 139793566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).