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

C17H20N2O2 — CID 804669

IUPAC1-[4-acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2ccc(N)c(C)c2)c1C
InChIInChI=1S/C17H20N2O2/c1-9-8-14(6-7-15(9)18)19-10(2)16(12(4)20)17(11(19)3)13(5)21/h6-8H,18H2,1-5H3
InChIKeyKUNYLRVNLSNPJA-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.39
Rot. Bonds3

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

1-[4-acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 804669) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[4-acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID804669
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-[4-acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2ccc(N)c(C)c2)c1C
InChIInChI=1S/C17H20N2O2/c1-9-8-14(6-7-15(9)18)19-10(2)16(12(4)20)17(11(19)3)13(5)21/h6-8H,18H2,1-5H3
InChIKeyKUNYLRVNLSNPJA-UHFFFAOYSA-N
XLogP3.39
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.39
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-[5-(2-Aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one
CID 12488974
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
2-(2,5-Dimethylpyrrol-1-yl)benzamide
CID 118443935
1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one
CID 162394695
2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)-3-pyrrolecarboxamide
CID 2423054
4-acetyl-N-[4-(diethylamino)-2-methylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 3243037
2-[1-(2,3-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-N-(2-fluorophenyl)-2-oxoacetamide
CID 16017285
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
2,5-Dimethyl-1-(2-methylphenyl)-1H-pyrrole-3-carbaldehyde
CID 877791
1-(4-(Diethylamino)phenyl)-2,5-dimethyl-1h-pyrrole-3-carbaldehyde
CID 2899008

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 804669) is 1-[4-acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(N)c(C)c2)c1C.
What is the InChIKey of 1-[4-acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is KUNYLRVNLSNPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-9-8-14(6-7-15(9)18)19-10(2)16(12(4)20)17(11(19)3)13(5)21/h6-8H,18H2,1-5H3.
What are the key properties of 1-[4-acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-(4-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 284.36 g/mol, XLogP of 3.39, 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-amino-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 804669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).