1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone

C16H21N3O — CID 28805793

IUPAC1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(N)c(-c2ccc(N(C)C)cc2)n(C)c1C
InChIInChI=1S/C16H21N3O/c1-10-14(11(2)20)15(17)16(19(10)5)12-6-8-13(9-7-12)18(3)4/h6-9H,17H2,1-5H3
InChIKeyUPXAFIDVUMOPJO-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.85
Rot. Bonds3

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

1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone (PubChem CID 28805793) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone
PubChem CID28805793
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(N)c(-c2ccc(N(C)C)cc2)n(C)c1C
InChIInChI=1S/C16H21N3O/c1-10-14(11(2)20)15(17)16(19(10)5)12-6-8-13(9-7-12)18(3)4/h6-9H,17H2,1-5H3
InChIKeyUPXAFIDVUMOPJO-UHFFFAOYSA-N
XLogP2.85
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone (CID 28805793) is 1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone is CC(=O)c1c(N)c(-c2ccc(N(C)C)cc2)n(C)c1C.
What is the InChIKey of 1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone?
The InChIKey is UPXAFIDVUMOPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-10-14(11(2)20)15(17)16(19(10)5)12-6-8-13(9-7-12)18(3)4/h6-9H,17H2,1-5H3.
What are the key properties of 1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone?
1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone has a molecular weight of 271.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-[4-(dimethylamino)phenyl]-1,2-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 28805793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).