2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

C22H23ClN2O3 — CID 110654822

IUPAC2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCOc1cc(NCC(=O)c2cc(C)n(-c3ccccc3)c2C)c(OC)cc1Cl
InChIInChI=1S/C22H23ClN2O3/c1-14-10-17(15(2)25(14)16-8-6-5-7-9-16)20(26)13-24-19-12-21(27-3)18(23)11-22(19)28-4/h5-12,24H,13H2,1-4H3
InChIKeyYOFPFAFYONNLGK-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.06
Rot. Bonds7

About 2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 110654822) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
PubChem CID110654822
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCOc1cc(NCC(=O)c2cc(C)n(-c3ccccc3)c2C)c(OC)cc1Cl
InChIInChI=1S/C22H23ClN2O3/c1-14-10-17(15(2)25(14)16-8-6-5-7-9-16)20(26)13-24-19-12-21(27-3)18(23)11-22(19)28-4/h5-12,24H,13H2,1-4H3
InChIKeyYOFPFAFYONNLGK-UHFFFAOYSA-N
XLogP5.06
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 110654735
2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654722
2-(2,6-difluoroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654828
2-(2,3-dimethoxyphenoxy)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656323
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 16523381
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928640
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone
CID 110654795
N-[3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]acetamide
CID 110654801
ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654818
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
2-(4-chloro-2,5-dimethoxyanilino)-N-methyl-N-phenylacetamide
CID 31054798

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 110654822) is 2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is COc1cc(NCC(=O)c2cc(C)n(-c3ccccc3)c2C)c(OC)cc1Cl.
What is the InChIKey of 2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The InChIKey is YOFPFAFYONNLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-14-10-17(15(2)25(14)16-8-6-5-7-9-16)20(26)13-24-19-12-21(27-3)18(23)11-22(19)28-4/h5-12,24H,13H2,1-4H3.
What are the key properties of 2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 398.89 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110654822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).