N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide

C23H24N2O4 — CID 55747263

IUPACN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCOc2ccc3c(c2)OCO3)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H24N2O4/c1-16-12-20(17(2)25(16)14-18-6-4-3-5-7-18)23(26)24-10-11-27-19-8-9-21-22(13-19)29-15-28-21/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,24,26)
InChIKeyICSSHZXVKMDJPH-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.69
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 55747263) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
PubChem CID55747263
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCOc2ccc3c(c2)OCO3)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H24N2O4/c1-16-12-20(17(2)25(16)14-18-6-4-3-5-7-18)23(26)24-10-11-27-19-8-9-21-22(13-19)29-15-28-21/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,24,26)
InChIKeyICSSHZXVKMDJPH-UHFFFAOYSA-N
XLogP3.69
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.69
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-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide (CID 55747263) is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NCCOc2ccc3c(c2)OCO3)c(C)n1Cc1ccccc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is ICSSHZXVKMDJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-16-12-20(17(2)25(16)14-18-6-4-3-5-7-18)23(26)24-10-11-27-19-8-9-21-22(13-19)29-15-28-21/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,24,26).
What are the key properties of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide?
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 55747263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).