N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride

C29H37Cl3N4O — CID 45279857

About N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride (PubChem CID 45279857) has the molecular formula C29H37Cl3N4O and a molecular weight of 564.00 g/mol. Its IUPAC name is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride
• PubChem CID: 45279857
• Molecular Formula: C29H37Cl3N4O
• Molecular Weight: 564.00 g/mol
• Exact Mass: 562.20
• IUPAC Name: N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride
• SMILES: CCCn1c(C)c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)c1-c1ccccc1.Cl
• InChI: InChI=1S/C29H36Cl2N4O.ClH/c1-4-15-35-22(3)26(21(2)28(35)23-10-6-5-7-11-23)29(36)32-14-9-16-33-17-19-34(20-18-33)25-13-8-12-24(30)27(25)31;/h5-8,10-13H,4,9,14-20H2,1-3H3,(H,32,36);1H
• InChIKey: QTSVSJLYOQBYBO-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.00
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride?

The IUPAC name of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride (CID 45279857) is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride.

What is the SMILES notation for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride?

The canonical SMILES for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride is CCCn1c(C)c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)c1-c1ccccc1.Cl.

What is the InChIKey of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride?

The InChIKey is QTSVSJLYOQBYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N4O.ClH/c1-4-15-35-22(3)26(21(2)28(35)23-10-6-5-7-11-23)29(36)32-14-9-16-33-17-19-34(20-18-33)25-13-8-12-24(30)27(25)31;/h5-8,10-13H,4,9,14-20H2,1-3H3,(H,32,36);1H.

What are the key properties of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride?

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride has a molecular weight of 564.00 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 45279857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).