1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C16H18N2O2 — CID 706740

IUPAC1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2ccccc2N)c1C
InChIInChI=1S/C16H18N2O2/c1-9-15(11(3)19)16(12(4)20)10(2)18(9)14-8-6-5-7-13(14)17/h5-8H,17H2,1-4H3
InChIKeyWFSRIYUSVHDHSJ-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.08
Rot. Bonds3

About 1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 706740) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID706740
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2ccccc2N)c1C
InChIInChI=1S/C16H18N2O2/c1-9-15(11(3)19)16(12(4)20)10(2)18(9)14-8-6-5-7-13(14)17/h5-8H,17H2,1-4H3
InChIKeyWFSRIYUSVHDHSJ-UHFFFAOYSA-N
XLogP3.08
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-Acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 658866
1,1'-(1-benzyl-2,5-dimethyl-1H-pyrrole-3,4-diyl)diethanone
CID 3858776
1,1'-[1-(4-aminophenyl)-2,5-dimethyl-1H-pyrrole-3,4-diyl]diethanone
CID 729794
Acetamide, N-[4-(3,4-diacetyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-
CID 876891
Ethanone, 1-(4-amino-1,2-dimethyl-5-phenyl-1H-pyrrol-3-YL)-
CID 41890
1-[4-Acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone
CID 804521
1-[4-Acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 804669
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 156016556
2,5-dimethyl-1-phenyl-1H-pyrrole-3,4-dicarbaldehyde
CID 677605
N-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetamide
CID 818783
1-[1-(3-Aminophenyl)-2-methyl-5-phenyl-pyrrol-3-yl]ethanone
CID 491844
1-[4-Acetyl-1-(3-amino-4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 804666

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 706740) is 1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1c(C(C)=O)c(C)n(-c2ccccc2N)c1C.
What is the InChIKey of 1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is WFSRIYUSVHDHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-9-15(11(3)19)16(12(4)20)10(2)18(9)14-8-6-5-7-13(14)17/h5-8H,17H2,1-4H3.
What are the key properties of 1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 270.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-1-(2-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 706740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).