2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

C21H21ClN2O — CID 110654722

IUPAC2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNCc2ccccc2Cl)c(C)n1-c1ccccc1
InChIInChI=1S/C21H21ClN2O/c1-15-12-19(16(2)24(15)18-9-4-3-5-10-18)21(25)14-23-13-17-8-6-7-11-20(17)22/h3-12,23H,13-14H2,1-2H3
InChIKeyYBXPUWHWXUZTOO-UHFFFAOYSA-N
MW352.87 g/mol
LogP4.72
Rot. Bonds6

About 2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 110654722) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
PubChem CID110654722
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC Name2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNCc2ccccc2Cl)c(C)n1-c1ccccc1
InChIInChI=1S/C21H21ClN2O/c1-15-12-19(16(2)24(15)18-9-4-3-5-10-18)21(25)14-23-13-17-8-6-7-11-20(17)22/h3-12,23H,13-14H2,1-2H3
InChIKeyYBXPUWHWXUZTOO-UHFFFAOYSA-N
XLogP4.72
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 54.72
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-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
CID 4680505
5-chloro-1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-3-methylpyrazole-4-carbohydrazide
CID 29357963
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-N,N-dimethylacetamide
CID 43214585
2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654822
N-[3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]acetamide
CID 110654801
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
3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide
CID 43553150
4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide
CID 60865560
ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654818

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 110654722) is 2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CNCc2ccccc2Cl)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The InChIKey is YBXPUWHWXUZTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-15-12-19(16(2)24(15)18-9-4-3-5-10-18)21(25)14-23-13-17-8-6-7-11-20(17)22/h3-12,23H,13-14H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 352.87 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110654722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).