N-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide

C21H21ClN2O2 — CID 3021952

IUPACN-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide
SMILESCc1ccc(C)n1-c1cccc(OC(C)C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C21H21ClN2O2/c1-14-11-12-15(2)24(14)17-7-6-8-18(13-17)26-16(3)21(25)23-20-10-5-4-9-19(20)22/h4-13,16H,1-3H3,(H,23,25)
InChIKeyCXMHHEWKTDESTK-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.15
Rot. Bonds5

About N-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide

N-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide (PubChem CID 3021952) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide
PubChem CID3021952
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC NameN-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide
SMILESCc1ccc(C)n1-c1cccc(OC(C)C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C21H21ClN2O2/c1-14-11-12-15(2)24(14)17-7-6-8-18(13-17)26-16(3)21(25)23-20-10-5-4-9-19(20)22/h4-13,16H,1-3H3,(H,23,25)
InChIKeyCXMHHEWKTDESTK-UHFFFAOYSA-N
XLogP5.15
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide?
The IUPAC name of N-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide (CID 3021952) is N-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide is Cc1ccc(C)n1-c1cccc(OC(C)C(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of N-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide?
The InChIKey is CXMHHEWKTDESTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-14-11-12-15(2)24(14)17-7-6-8-18(13-17)26-16(3)21(25)23-20-10-5-4-9-19(20)22/h4-13,16H,1-3H3,(H,23,25).
What are the key properties of N-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide?
N-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide has a molecular weight of 368.86 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[3-(2,5-dimethylpyrrol-1-yl)phenoxy]propanamide is sourced from PubChem (CID 3021952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).