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

C16H18N2O2 — CID 729794

IUPAC1-[4-acetyl-1-(4-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2ccc(N)cc2)c1C
InChIInChI=1S/C16H18N2O2/c1-9-15(11(3)19)16(12(4)20)10(2)18(9)14-7-5-13(17)6-8-14/h5-8H,17H2,1-4H3
InChIKeyGDSCRWJLKKEGNN-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.08
Rot. Bonds3

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

1-[4-acetyl-1-(4-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 729794) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[4-acetyl-1-(4-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-(4-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID729794
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-[4-acetyl-1-(4-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2ccc(N)cc2)c1C
InChIInChI=1S/C16H18N2O2/c1-9-15(11(3)19)16(12(4)20)10(2)18(9)14-7-5-13(17)6-8-14/h5-8H,17H2,1-4H3
InChIKeyGDSCRWJLKKEGNN-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl)-2-pyrrolidin-1-ylethanone
CID 675434
2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
3-(4-Nitro-phenyl)-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)-propenone
CID 5759327
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-(4-Fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-(4-methyl-1-piperidinyl)ethanone
CID 675433
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidylethan-1-one
CID 4095895
2-(2,5-Dimethylpyrrol-1-yl)benzamide
CID 118443935
1-[1-(2-Fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-(4-methyl-1-piperidinyl)ethanone
CID 2360549
2,5-dimethyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide
CID 2368804
2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)-3-pyrrolecarboxamide
CID 2423054
3-(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)-N-(tert-butyl)propanamide
CID 3665396

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-(4-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-(4-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 729794) is 1-[4-acetyl-1-(4-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-(4-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-(4-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(N)cc2)c1C.
What is the InChIKey of 1-[4-acetyl-1-(4-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is GDSCRWJLKKEGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-9-15(11(3)19)16(12(4)20)10(2)18(9)14-7-5-13(17)6-8-14/h5-8H,17H2,1-4H3.
What are the key properties of 1-[4-acetyl-1-(4-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-(4-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-(4-aminophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 729794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).