1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone

C16H19NO — CID 158790319

IUPAC1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone
SMILESCC(=O)c1ccc(C(C)C)n1Cc1ccccc1
InChIInChI=1S/C16H19NO/c1-12(2)15-9-10-16(13(3)18)17(15)11-14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3
InChIKeyISEPHDRLQKCOGH-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.86
Rot. Bonds4

About 1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone

1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone (PubChem CID 158790319) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone
PubChem CID158790319
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone
SMILESCC(=O)c1ccc(C(C)C)n1Cc1ccccc1
InChIInChI=1S/C16H19NO/c1-12(2)15-9-10-16(13(3)18)17(15)11-14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3
InChIKeyISEPHDRLQKCOGH-UHFFFAOYSA-N
XLogP3.86
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-acetyl-1,3-dibenzylpyrimidine-2,4-dione
CID 131848742
2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid
CID 18424259
1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone
CID 146171822
1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone
CID 139467477
3-benzyl-1-(3-oxobutan-2-yl)pyrimidine-2,4-dione
CID 102056709
3-benzyl-4-propan-2-yl-1H-imidazole-2-thione
CID 12519164
1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride
CID 121014546
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
7-acetyl-5-benzyl-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
CID 15476466
1-benzyl-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 15495786
3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one
CID 22335708
1-benzyl-4-methyl-2,5-di(propan-2-yl)imidazole
CID 167352865

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone?
The IUPAC name of 1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone (CID 158790319) is 1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone?
The canonical SMILES for 1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone is CC(=O)c1ccc(C(C)C)n1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone?
The InChIKey is ISEPHDRLQKCOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-12(2)15-9-10-16(13(3)18)17(15)11-14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3.
What are the key properties of 1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone?
1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone has a molecular weight of 241.33 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone is sourced from PubChem (CID 158790319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).