N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide

C31H42N4O — CID 45279134

IUPACN-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide
SMILESCCCn1c(-c2ccccc2)cc(C(=O)NCCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIInChI=1S/C31H42N4O/c1-5-17-35-26(4)28(23-30(35)27-13-7-6-8-14-27)31(36)32-16-9-10-18-33-19-21-34(22-20-33)29-15-11-12-24(2)25(29)3/h6-8,11-15,23H,5,9-10,16-22H2,1-4H3,(H,32,36)
InChIKeyUQAWWWMXEVRWIO-UHFFFAOYSA-N
MW486.70 g/mol
LogP5.82
Rot. Bonds10

About N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide

N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide (PubChem CID 45279134) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide
PubChem CID45279134
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC NameN-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide
SMILESCCCn1c(-c2ccccc2)cc(C(=O)NCCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIInChI=1S/C31H42N4O/c1-5-17-35-26(4)28(23-30(35)27-13-7-6-8-14-27)31(36)32-16-9-10-18-33-19-21-34(22-20-33)29-15-11-12-24(2)25(29)3/h6-8,11-15,23H,5,9-10,16-22H2,1-4H3,(H,32,36)
InChIKeyUQAWWWMXEVRWIO-UHFFFAOYSA-N
XLogP5.82
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 55.82
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-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide?
The IUPAC name of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide (CID 45279134) is N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide?
The canonical SMILES for N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide is CCCn1c(-c2ccccc2)cc(C(=O)NCCCCN2CCN(c3cccc(C)c3C)CC2)c1C.
What is the InChIKey of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide?
The InChIKey is UQAWWWMXEVRWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O/c1-5-17-35-26(4)28(23-30(35)27-13-7-6-8-14-27)31(36)32-16-9-10-18-33-19-21-34(22-20-33)29-15-11-12-24(2)25(29)3/h6-8,11-15,23H,5,9-10,16-22H2,1-4H3,(H,32,36).
What are the key properties of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide?
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide has a molecular weight of 486.70 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide is sourced from PubChem (CID 45279134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).