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

C31H42N4O — CID 45279047

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(CC(C)C)c3C)CC2)c1C
InChIInChI=1S/C31H42N4O/c1-23(2)22-35-26(5)28(21-30(35)27-12-7-6-8-13-27)31(36)32-15-10-16-33-17-19-34(20-18-33)29-14-9-11-24(3)25(29)4/h6-9,11-14,21,23H,10,15-20,22H2,1-5H3,(H,32,36)
InChIKeyNPPZKYSUKSUQHL-UHFFFAOYSA-N
MW486.70 g/mol
LogP5.68
Rot. Bonds9

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide (PubChem CID 45279047) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide
PubChem CID45279047
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(CC(C)C)c3C)CC2)c1C
InChIInChI=1S/C31H42N4O/c1-23(2)22-35-26(5)28(21-30(35)27-12-7-6-8-13-27)31(36)32-15-10-16-33-17-19-34(20-18-33)29-14-9-11-24(3)25(29)4/h6-9,11-14,21,23H,10,15-20,22H2,1-5H3,(H,32,36)
InChIKeyNPPZKYSUKSUQHL-UHFFFAOYSA-N
XLogP5.68
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 55.68
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-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide (CID 45279047) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide is Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(CC(C)C)c3C)CC2)c1C.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide?
The InChIKey is NPPZKYSUKSUQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O/c1-23(2)22-35-26(5)28(21-30(35)27-12-7-6-8-13-27)31(36)32-15-10-16-33-17-19-34(20-18-33)29-14-9-11-24(3)25(29)4/h6-9,11-14,21,23H,10,15-20,22H2,1-5H3,(H,32,36).
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide has a molecular weight of 486.70 g/mol, XLogP of 5.68, 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-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45279047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).