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

C20H19ClN2O — CID 110654783

IUPAC2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNc2ccc(Cl)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H19ClN2O/c1-14-12-19(15(2)23(14)18-6-4-3-5-7-18)20(24)13-22-17-10-8-16(21)9-11-17/h3-12,22H,13H2,1-2H3
InChIKeyYPAFWLRBPNPYKZ-UHFFFAOYSA-N
MW338.84 g/mol
LogP5.04
Rot. Bonds5

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

2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 110654783) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is 2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
PubChem CID110654783
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Name2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNc2ccc(Cl)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H19ClN2O/c1-14-12-19(15(2)23(14)18-6-4-3-5-7-18)20(24)13-22-17-10-8-16(21)9-11-17/h3-12,22H,13H2,1-2H3
InChIKeyYPAFWLRBPNPYKZ-UHFFFAOYSA-N
XLogP5.04
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.84
LogP ≤ 55.04
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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Related Compounds

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone
CID 110654795
ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654818
N-[3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]acetamide
CID 110654801
2-(4-chloroanilino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653903
2-(2,6-difluoroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654828
2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654799
2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654722
3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654825
N-[4-[[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 110655035
2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654822
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
CID 4680505
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 110654783) is 2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CNc2ccc(Cl)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The InChIKey is YPAFWLRBPNPYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O/c1-14-12-19(15(2)23(14)18-6-4-3-5-7-18)20(24)13-22-17-10-8-16(21)9-11-17/h3-12,22H,13H2,1-2H3.
What are the key properties of 2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 338.84 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110654783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).