1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone

C15H24N2O — CID 63925658

IUPAC1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone
SMILESCc1cn(CC(=O)N2CCCCCC2)c(C)c1C
InChIInChI=1S/C15H24N2O/c1-12-10-17(14(3)13(12)2)11-15(18)16-8-6-4-5-7-9-16/h10H,4-9,11H2,1-3H3
InChIKeyPJCBCUHIUHKJCI-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.82
Rot. Bonds2

About 1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone

1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone (PubChem CID 63925658) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone
PubChem CID63925658
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone
SMILESCc1cn(CC(=O)N2CCCCCC2)c(C)c1C
InChIInChI=1S/C15H24N2O/c1-12-10-17(14(3)13(12)2)11-15(18)16-8-6-4-5-7-9-16/h10H,4-9,11H2,1-3H3
InChIKeyPJCBCUHIUHKJCI-UHFFFAOYSA-N
XLogP2.82
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 49371096
2-(5-bromo-3-methylindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 59397812
1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone
CID 21079086
2-amino-1-piperidin-1-ylethanone;methanol
CID 142937104
2-[3-(aminomethyl)indol-1-yl]-1-piperidin-1-ylethanone
CID 66407285
5-bromo-6-methyl-3-(2-oxo-2-piperidin-1-ylethyl)pyrimidin-4-one
CID 66309620
2-[2-(ethylaminomethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone
CID 66403516
ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate
CID 102604458
1-(azepan-1-yl)-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethanone
CID 115944318
1-(3-hydroxypiperidin-1-yl)-2-(3-methylindol-1-yl)ethanone
CID 110910723
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
CID 55048705

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone (CID 63925658) is 1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone is Cc1cn(CC(=O)N2CCCCCC2)c(C)c1C.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone?
The InChIKey is PJCBCUHIUHKJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-12-10-17(14(3)13(12)2)11-15(18)16-8-6-4-5-7-9-16/h10H,4-9,11H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone?
1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone has a molecular weight of 248.37 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2,3,4-trimethylpyrrol-1-yl)ethanone is sourced from PubChem (CID 63925658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).