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

C30H40N4O — CID 45278802

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide
SMILESCCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIInChI=1S/C30H40N4O/c1-5-16-34-25(4)27(22-29(34)26-12-7-6-8-13-26)30(35)31-15-10-17-32-18-20-33(21-19-32)28-14-9-11-23(2)24(28)3/h6-9,11-14,22H,5,10,15-21H2,1-4H3,(H,31,35)
InChIKeyFBBKGMWMRVADFV-UHFFFAOYSA-N
MW472.68 g/mol
LogP5.43
Rot. Bonds9

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide (PubChem CID 45278802) has the molecular formula C30H40N4O and a molecular weight of 472.68 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide
PubChem CID45278802
Molecular FormulaC30H40N4O
Molecular Weight472.68 g/mol
Exact Mass472.32
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide
SMILESCCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIInChI=1S/C30H40N4O/c1-5-16-34-25(4)27(22-29(34)26-12-7-6-8-13-26)30(35)31-15-10-17-32-18-20-33(21-19-32)28-14-9-11-23(2)24(28)3/h6-9,11-14,22H,5,10,15-21H2,1-4H3,(H,31,35)
InChIKeyFBBKGMWMRVADFV-UHFFFAOYSA-N
XLogP5.43
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 55.43
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-5-phenyl-1-propylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide (CID 45278802) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide is CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide?
The InChIKey is FBBKGMWMRVADFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O/c1-5-16-34-25(4)27(22-29(34)26-12-7-6-8-13-26)30(35)31-15-10-17-32-18-20-33(21-19-32)28-14-9-11-23(2)24(28)3/h6-9,11-14,22H,5,10,15-21H2,1-4H3,(H,31,35).
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide has a molecular weight of 472.68 g/mol, XLogP of 5.43, 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-5-phenyl-1-propylpyrrole-3-carboxamide is sourced from PubChem (CID 45278802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).