1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one

C16H24N2O2 — CID 79097587

IUPAC1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccn(CC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H24N2O2/c1-13(2)16(20)14-7-10-17(11-14)12-15(19)18-8-5-3-4-6-9-18/h7,10-11,13H,3-6,8-9,12H2,1-2H3
InChIKeySVQUQKAEEQVRAR-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.73
Rot. Bonds4

About 1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one

1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one (PubChem CID 79097587) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one
PubChem CID79097587
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccn(CC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H24N2O2/c1-13(2)16(20)14-7-10-17(11-14)12-15(19)18-8-5-3-4-6-9-18/h7,10-11,13H,3-6,8-9,12H2,1-2H3
InChIKeySVQUQKAEEQVRAR-UHFFFAOYSA-N
XLogP2.73
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-1-pyrrolidin-1-ylethanone
CID 79097252
1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone
CID 79105113
1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone
CID 79105496
1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone
CID 79109034
2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone
CID 66400366
1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79172982
2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 79101984
1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79097506
2-[3-(methylaminomethyl)pyrrol-1-yl]-1-pyrrolidin-1-ylethanone
CID 66405103
2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile
CID 79109579
2-[3-(1-hydroxypropyl)pyrrol-1-yl]-1-morpholin-4-ylethanone
CID 79105732
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109317

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one (CID 79097587) is 1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one is CC(C)C(=O)c1ccn(CC(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one?
The InChIKey is SVQUQKAEEQVRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(2)16(20)14-7-10-17(11-14)12-15(19)18-8-5-3-4-6-9-18/h7,10-11,13H,3-6,8-9,12H2,1-2H3.
What are the key properties of 1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one?
1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 79097587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).