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

C25H28Cl2N4O — CID 45109862

IUPACN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C25H28Cl2N4O/c1-18-20(17-22(29-18)19-7-3-2-4-8-19)25(32)28-11-6-12-30-13-15-31(16-14-30)23-10-5-9-21(26)24(23)27/h2-5,7-10,17,29H,6,11-16H2,1H3,(H,28,32)
InChIKeyOHODDACZFUFQDV-UHFFFAOYSA-N
MW471.43 g/mol
LogP5.24
Rot. Bonds7

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

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide (PubChem CID 45109862) has the molecular formula C25H28Cl2N4O and a molecular weight of 471.43 g/mol. Its IUPAC name is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
PubChem CID45109862
Molecular FormulaC25H28Cl2N4O
Molecular Weight471.43 g/mol
Exact Mass470.16
IUPAC NameN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C25H28Cl2N4O/c1-18-20(17-22(29-18)19-7-3-2-4-8-19)25(32)28-11-6-12-30-13-15-31(16-14-30)23-10-5-9-21(26)24(23)27/h2-5,7-10,17,29H,6,11-16H2,1H3,(H,28,32)
InChIKeyOHODDACZFUFQDV-UHFFFAOYSA-N
XLogP5.24
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 55.24
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 N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide (CID 45109862) is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(-c2ccccc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide?
The InChIKey is OHODDACZFUFQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O/c1-18-20(17-22(29-18)19-7-3-2-4-8-19)25(32)28-11-6-12-30-13-15-31(16-14-30)23-10-5-9-21(26)24(23)27/h2-5,7-10,17,29H,6,11-16H2,1H3,(H,28,32).
What are the key properties of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide?
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide has a molecular weight of 471.43 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 45109862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).