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

C20H26N2O2 — CID 658866

IUPAC1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCN(CC)c1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1
InChIInChI=1S/C20H26N2O2/c1-7-21(8-2)17-9-11-18(12-10-17)22-13(3)19(15(5)23)20(14(22)4)16(6)24/h9-12H,7-8H2,1-6H3
InChIKeySANNZRCUYSBKKT-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.35
Rot. Bonds6

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

1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 658866) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID658866
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCN(CC)c1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1
InChIInChI=1S/C20H26N2O2/c1-7-21(8-2)17-9-11-18(12-10-17)22-13(3)19(15(5)23)20(14(22)4)16(6)24/h9-12H,7-8H2,1-6H3
InChIKeySANNZRCUYSBKKT-UHFFFAOYSA-N
XLogP4.35
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl)-2-pyrrolidin-1-ylethanone
CID 675434
1-(2-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
CID 7802604
Cym-5520
CID 25110470
2-chloro-1-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]ethan-1-one
CID 1536623
2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
1-[2-[2,5-Dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 2113511
1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-one
CID 11128828
2-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 3303914
1-Cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 880072
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 658866) is 1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone is CCN(CC)c1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1.
What is the InChIKey of 1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is SANNZRCUYSBKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-7-21(8-2)17-9-11-18(12-10-17)22-13(3)19(15(5)23)20(14(22)4)16(6)24/h9-12H,7-8H2,1-6H3.
What are the key properties of 1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 326.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 658866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).