2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

C22H22N2O2 — CID 110654799

IUPAC2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCC(=O)c1cccc(NCC(=O)c2cc(C)n(-c3ccccc3)c2C)c1
InChIInChI=1S/C22H22N2O2/c1-15-12-21(16(2)24(15)20-10-5-4-6-11-20)22(26)14-23-19-9-7-8-18(13-19)17(3)25/h4-13,23H,14H2,1-3H3
InChIKeyFZQHBNXOTQXLMD-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.59
Rot. Bonds6

About 2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 110654799) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
PubChem CID110654799
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCC(=O)c1cccc(NCC(=O)c2cc(C)n(-c3ccccc3)c2C)c1
InChIInChI=1S/C22H22N2O2/c1-15-12-21(16(2)24(15)20-10-5-4-6-11-20)22(26)14-23-19-9-7-8-18(13-19)17(3)25/h4-13,23H,14H2,1-3H3
InChIKeyFZQHBNXOTQXLMD-UHFFFAOYSA-N
XLogP4.59
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110654924
N-[3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]acetamide
CID 110654801
3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654825
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654818
2-(2,6-difluoroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654828
N-[4-[[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 110655035
2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654722
methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654308
2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654822
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 110654721
1-[3-(2-methylprop-2-enylamino)phenyl]ethanone
CID 82096283

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 110654799) is 2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is CC(=O)c1cccc(NCC(=O)c2cc(C)n(-c3ccccc3)c2C)c1.
What is the InChIKey of 2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The InChIKey is FZQHBNXOTQXLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-15-12-21(16(2)24(15)20-10-5-4-6-11-20)22(26)14-23-19-9-7-8-18(13-19)17(3)25/h4-13,23H,14H2,1-3H3.
What are the key properties of 2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 346.43 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110654799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).