1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide

C32H35ClN4O — CID 45278964

IUPAC1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C32H35ClN4O/c1-25-30(23-31(27-12-6-3-7-13-27)37(25)24-26-10-4-2-5-11-26)32(38)34-16-9-17-35-18-20-36(21-19-35)29-15-8-14-28(33)22-29/h2-8,10-15,22-23H,9,16-21,24H2,1H3,(H,34,38)
InChIKeyMAOOLDXOCHBHKI-UHFFFAOYSA-N
MW527.11 g/mol
LogP6.11
Rot. Bonds9

About 1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide

1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide (PubChem CID 45278964) has the molecular formula C32H35ClN4O and a molecular weight of 527.11 g/mol. Its IUPAC name is 1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide
PubChem CID45278964
Molecular FormulaC32H35ClN4O
Molecular Weight527.11 g/mol
Exact Mass526.25
IUPAC Name1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C32H35ClN4O/c1-25-30(23-31(27-12-6-3-7-13-27)37(25)24-26-10-4-2-5-11-26)32(38)34-16-9-17-35-18-20-36(21-19-35)29-15-8-14-28(33)22-29/h2-8,10-15,22-23H,9,16-21,24H2,1H3,(H,34,38)
InChIKeyMAOOLDXOCHBHKI-UHFFFAOYSA-N
XLogP6.11
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.11
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide (CID 45278964) is 1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide?
The InChIKey is MAOOLDXOCHBHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O/c1-25-30(23-31(27-12-6-3-7-13-27)37(25)24-26-10-4-2-5-11-26)32(38)34-16-9-17-35-18-20-36(21-19-35)29-15-8-14-28(33)22-29/h2-8,10-15,22-23H,9,16-21,24H2,1H3,(H,34,38).
What are the key properties of 1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide?
1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide has a molecular weight of 527.11 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45278964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).