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

C29H37ClN4O — CID 45279046

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1CC(C)C
InChIInChI=1S/C29H37ClN4O/c1-22(2)21-34-23(3)27(20-28(34)24-9-5-4-6-10-24)29(35)31-13-8-14-32-15-17-33(18-16-32)26-12-7-11-25(30)19-26/h4-7,9-12,19-20,22H,8,13-18,21H2,1-3H3,(H,31,35)
InChIKeyAZSKJKSQZWHDOK-UHFFFAOYSA-N
MW493.10 g/mol
LogP5.72
Rot. Bonds9

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

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide (PubChem CID 45279046) has the molecular formula C29H37ClN4O and a molecular weight of 493.10 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide
PubChem CID45279046
Molecular FormulaC29H37ClN4O
Molecular Weight493.10 g/mol
Exact Mass492.27
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1CC(C)C
InChIInChI=1S/C29H37ClN4O/c1-22(2)21-34-23(3)27(20-28(34)24-9-5-4-6-10-24)29(35)31-13-8-14-32-15-17-33(18-16-32)26-12-7-11-25(30)19-26/h4-7,9-12,19-20,22H,8,13-18,21H2,1-3H3,(H,31,35)
InChIKeyAZSKJKSQZWHDOK-UHFFFAOYSA-N
XLogP5.72
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.10
LogP ≤ 55.72
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 N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide (CID 45279046) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1CC(C)C.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide?
The InChIKey is AZSKJKSQZWHDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O/c1-22(2)21-34-23(3)27(20-28(34)24-9-5-4-6-10-24)29(35)31-13-8-14-32-15-17-33(18-16-32)26-12-7-11-25(30)19-26/h4-7,9-12,19-20,22H,8,13-18,21H2,1-3H3,(H,31,35).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide has a molecular weight of 493.10 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45279046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).