1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone

C15H24N2O2 — CID 79105113

IUPAC1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone
SMILESCCC(O)c1ccn(CC(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H24N2O2/c1-2-14(18)13-7-10-16(11-13)12-15(19)17-8-5-3-4-6-9-17/h7,10-11,14,18H,2-6,8-9,12H2,1H3
InChIKeyRAIFYHCJPFFPPR-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.33
Rot. Bonds4

About 1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone

1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone (PubChem CID 79105113) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone
PubChem CID79105113
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone
SMILESCCC(O)c1ccn(CC(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H24N2O2/c1-2-14(18)13-7-10-16(11-13)12-15(19)17-8-5-3-4-6-9-17/h7,10-11,14,18H,2-6,8-9,12H2,1H3
InChIKeyRAIFYHCJPFFPPR-UHFFFAOYSA-N
XLogP2.33
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(1-hydroxypropyl)pyrrol-1-yl]-1-morpholin-4-ylethanone
CID 79105732
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
1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79097587
2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 79101984
2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone
CID 66400366
2-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-1-pyrrolidin-1-ylethanone
CID 79097252
2-[3-(methylaminomethyl)pyrrol-1-yl]-1-pyrrolidin-1-ylethanone
CID 66405103
1-morpholin-4-yl-2-[3-[1-(propylamino)propyl]pyrrol-1-yl]ethanone
CID 79109647
1-[1-(2-ethylbutyl)pyrrol-3-yl]propan-1-ol
CID 82929201
2-[2-[(1S)-1-hydroxypropyl]phenoxy]-1-piperidin-1-ylethanone
CID 78930779
2-(1-phenylpropylamino)-1-piperidin-1-ylethanone
CID 54845364

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone (CID 79105113) is 1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone is CCC(O)c1ccn(CC(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone?
The InChIKey is RAIFYHCJPFFPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-2-14(18)13-7-10-16(11-13)12-15(19)17-8-5-3-4-6-9-17/h7,10-11,14,18H,2-6,8-9,12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone?
1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone has a molecular weight of 264.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone is sourced from PubChem (CID 79105113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).