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

C34H40N4O — CID 45278965

IUPAC1-benzyl-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(Cc4ccccc4)c3C)CC2)c1C
InChIInChI=1S/C34H40N4O/c1-26-12-10-17-32(27(26)2)37-22-20-36(21-23-37)19-11-18-35-34(39)31-24-33(30-15-8-5-9-16-30)38(28(31)3)25-29-13-6-4-7-14-29/h4-10,12-17,24H,11,18-23,25H2,1-3H3,(H,35,39)
InChIKeyCTOTVDSIFQCUNY-UHFFFAOYSA-N
MW520.72 g/mol
LogP6.07
Rot. Bonds9

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

1-benzyl-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide (PubChem CID 45278965) has the molecular formula C34H40N4O and a molecular weight of 520.72 g/mol. Its IUPAC name is 1-benzyl-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide
PubChem CID45278965
Molecular FormulaC34H40N4O
Molecular Weight520.72 g/mol
Exact Mass520.32
IUPAC Name1-benzyl-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(Cc4ccccc4)c3C)CC2)c1C
InChIInChI=1S/C34H40N4O/c1-26-12-10-17-32(27(26)2)37-22-20-36(21-23-37)19-11-18-35-34(39)31-24-33(30-15-8-5-9-16-30)38(28(31)3)25-29-13-6-4-7-14-29/h4-10,12-17,24H,11,18-23,25H2,1-3H3,(H,35,39)
InChIKeyCTOTVDSIFQCUNY-UHFFFAOYSA-N
XLogP6.07
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 56.07
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-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide (CID 45278965) is 1-benzyl-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide is Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(Cc4ccccc4)c3C)CC2)c1C.
What is the InChIKey of 1-benzyl-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide?
The InChIKey is CTOTVDSIFQCUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O/c1-26-12-10-17-32(27(26)2)37-22-20-36(21-23-37)19-11-18-35-34(39)31-24-33(30-15-8-5-9-16-30)38(28(31)3)25-29-13-6-4-7-14-29/h4-10,12-17,24H,11,18-23,25H2,1-3H3,(H,35,39).
What are the key properties of 1-benzyl-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide?
1-benzyl-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide has a molecular weight of 520.72 g/mol, XLogP of 6.07, 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-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45278965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).