5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide

C23H32Cl2N4O — CID 45278807

IUPAC5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide
SMILESCCCCc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)[nH]1
InChIInChI=1S/C23H32Cl2N4O/c1-3-4-7-18-16-19(17(2)27-18)23(30)26-10-6-11-28-12-14-29(15-13-28)21-9-5-8-20(24)22(21)25/h5,8-9,16,27H,3-4,6-7,10-15H2,1-2H3,(H,26,30)
InChIKeyCHJQWGFJLRMMMD-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.91
Rot. Bonds9

About 5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide

5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide (PubChem CID 45278807) has the molecular formula C23H32Cl2N4O and a molecular weight of 451.44 g/mol. Its IUPAC name is 5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide
PubChem CID45278807
Molecular FormulaC23H32Cl2N4O
Molecular Weight451.44 g/mol
Exact Mass450.20
IUPAC Name5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide
SMILESCCCCc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)[nH]1
InChIInChI=1S/C23H32Cl2N4O/c1-3-4-7-18-16-19(17(2)27-18)23(30)26-10-6-11-28-12-14-29(15-13-28)21-9-5-8-20(24)22(21)25/h5,8-9,16,27H,3-4,6-7,10-15H2,1-2H3,(H,26,30)
InChIKeyCHJQWGFJLRMMMD-UHFFFAOYSA-N
XLogP4.91
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide (CID 45278807) is 5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide is CCCCc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)[nH]1.
What is the InChIKey of 5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is CHJQWGFJLRMMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32Cl2N4O/c1-3-4-7-18-16-19(17(2)27-18)23(30)26-10-6-11-28-12-14-29(15-13-28)21-9-5-8-20(24)22(21)25/h5,8-9,16,27H,3-4,6-7,10-15H2,1-2H3,(H,26,30).
What are the key properties of 5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide?
5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 451.44 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 45278807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).