3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

C18H27N3O3 — CID 109030070

IUPAC3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCCCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H27N3O3/c22-17(7-10-19-8-3-1-2-4-9-19)20-11-13-21(14-12-20)18(23)16-6-5-15-24-16/h5-6,15H,1-4,7-14H2
InChIKeyPTAUETBCOQRCIS-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.83
Rot. Bonds4

About 3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 109030070) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID109030070
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCCCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H27N3O3/c22-17(7-10-19-8-3-1-2-4-9-19)20-11-13-21(14-12-20)18(23)16-6-5-15-24-16/h5-6,15H,1-4,7-14H2
InChIKeyPTAUETBCOQRCIS-UHFFFAOYSA-N
XLogP1.83
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094
1-(azepan-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 78789970
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109024550
azepan-1-yl(furan-2-yl)methanone
CID 5200992
4-[4-(furan-2-carbonyl)piperazin-1-yl]butan-2-one
CID 82131455
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-piperidin-1-ylsulfonylpropan-1-one
CID 110342641
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109024404
1-(furan-2-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 170859218
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 42859131
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 43251904
3-(cycloheptylamino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030061

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (CID 109030070) is 3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCCCCC1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is PTAUETBCOQRCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c22-17(7-10-19-8-3-1-2-4-9-19)20-11-13-21(14-12-20)18(23)16-6-5-15-24-16/h5-6,15H,1-4,7-14H2.
What are the key properties of 3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 333.43 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109030070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).