N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide

C17H21N3O2 — CID 2468420

IUPACN-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C17H21N3O2/c1-12-4-5-13(2)20(12)16-8-6-15(7-9-16)17(22)19-11-10-18-14(3)21/h4-9H,10-11H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyALIDEMCFMFKNES-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.96
Rot. Bonds5

About N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide

N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 2468420) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID2468420
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C17H21N3O2/c1-12-4-5-13(2)20(12)16-8-6-15(7-9-16)17(22)19-11-10-18-14(3)21/h4-9H,10-11H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyALIDEMCFMFKNES-UHFFFAOYSA-N
XLogP1.96
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide (CID 2468420) is N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide is CC(=O)NCCNC(=O)c1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is ALIDEMCFMFKNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-4-5-13(2)20(12)16-8-6-15(7-9-16)17(22)19-11-10-18-14(3)21/h4-9H,10-11H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide?
N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 299.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 2468420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).