N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide

C32H43N5O — CID 45278804

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(N4CCCCC4)c3C)CC2)c1C
InChIInChI=1S/C32H43N5O/c1-25-12-10-15-30(26(25)2)35-22-20-34(21-23-35)17-11-16-33-32(38)29-24-31(28-13-6-4-7-14-28)37(27(29)3)36-18-8-5-9-19-36/h4,6-7,10,12-15,24H,5,8-9,11,16-23H2,1-3H3,(H,33,38)
InChIKeyWKVATBBYNLTZNW-UHFFFAOYSA-N
MW513.73 g/mol
LogP5.14
Rot. Bonds8

About N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide (PubChem CID 45278804) has the molecular formula C32H43N5O and a molecular weight of 513.73 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide
PubChem CID45278804
Molecular FormulaC32H43N5O
Molecular Weight513.73 g/mol
Exact Mass513.35
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(N4CCCCC4)c3C)CC2)c1C
InChIInChI=1S/C32H43N5O/c1-25-12-10-15-30(26(25)2)35-22-20-34(21-23-35)17-11-16-33-32(38)29-24-31(28-13-6-4-7-14-28)37(27(29)3)36-18-8-5-9-19-36/h4,6-7,10,12-15,24H,5,8-9,11,16-23H2,1-3H3,(H,33,38)
InChIKeyWKVATBBYNLTZNW-UHFFFAOYSA-N
XLogP5.14
TPSA43.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide (CID 45278804) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide is Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(N4CCCCC4)c3C)CC2)c1C.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide?
The InChIKey is WKVATBBYNLTZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O/c1-25-12-10-15-30(26(25)2)35-22-20-34(21-23-35)17-11-16-33-32(38)29-24-31(28-13-6-4-7-14-28)37(27(29)3)36-18-8-5-9-19-36/h4,6-7,10,12-15,24H,5,8-9,11,16-23H2,1-3H3,(H,33,38).
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide has a molecular weight of 513.73 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide is sourced from PubChem (CID 45278804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).