1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone

C21H20Cl2N2O — CID 4680505

IUPAC1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
SMILESCc1cc(C(=O)CNCc2ccc(Cl)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2O/c1-14-11-20(15(2)25(14)19-9-7-18(23)8-10-19)21(26)13-24-12-16-3-5-17(22)6-4-16/h3-11,24H,12-13H2,1-2H3
InChIKeyMNRZJCTULAOGNT-UHFFFAOYSA-N
MW387.31 g/mol
LogP5.37
Rot. Bonds6

About 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone

1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone (PubChem CID 4680505) has the molecular formula C21H20Cl2N2O and a molecular weight of 387.31 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
PubChem CID4680505
Molecular FormulaC21H20Cl2N2O
Molecular Weight387.31 g/mol
Exact Mass386.10
IUPAC Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
SMILESCc1cc(C(=O)CNCc2ccc(Cl)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2O/c1-14-11-20(15(2)25(14)19-9-7-18(23)8-10-19)21(26)13-24-12-16-3-5-17(22)6-4-16/h3-11,24H,12-13H2,1-2H3
InChIKeyMNRZJCTULAOGNT-UHFFFAOYSA-N
XLogP5.37
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.31
LogP ≤ 55.37
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-fluorophenyl)methylamino]ethanone
CID 110654721
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654722
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 2478622
2-(1,3-benzodioxol-5-ylmethylamino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654726
2-[(4-chlorophenyl)methylamino]-1-(2,4-dimethylphenyl)ethanone
CID 82101686
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone
CID 148921903
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-phenylpropylamino)ethanone
CID 110654758
ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
CID 70984214
1-(4-chlorophenyl)-2,5-dimethyl-N-[2-(methylamino)propyl]pyrrole-3-carboxamide
CID 120826815

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone (CID 4680505) is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone is Cc1cc(C(=O)CNCc2ccc(Cl)cc2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone?
The InChIKey is MNRZJCTULAOGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O/c1-14-11-20(15(2)25(14)19-9-7-18(23)8-10-19)21(26)13-24-12-16-3-5-17(22)6-4-16/h3-11,24H,12-13H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone?
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone has a molecular weight of 387.31 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone is sourced from PubChem (CID 4680505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).