1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

C17H31N3O2 — CID 56912020

IUPAC1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCCCOCCN1CCN(CC2[C@H]3CN(C(C)=O)C[C@@H]23)CC1
InChIInChI=1S/C17H31N3O2/c1-3-9-22-10-8-18-4-6-19(7-5-18)11-15-16-12-20(14(2)21)13-17(15)16/h15-17H,3-13H2,1-2H3/t15?,16-,17+
InChIKeyUPHYNCLWAWURGK-ALOPSCKCSA-N
MW309.45 g/mol
LogP0.75
Rot. Bonds7

About 1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (PubChem CID 56912020) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
PubChem CID56912020
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCCCOCCN1CCN(CC2[C@H]3CN(C(C)=O)C[C@@H]23)CC1
InChIInChI=1S/C17H31N3O2/c1-3-9-22-10-8-18-4-6-19(7-5-18)11-15-16-12-20(14(2)21)13-17(15)16/h15-17H,3-13H2,1-2H3/t15?,16-,17+
InChIKeyUPHYNCLWAWURGK-ALOPSCKCSA-N
XLogP0.75
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-yl)-1-[4-(2-propoxyethyl)piperazin-1-yl]ethanone
CID 131910093
N-methyl-2-[4-(2-propoxyethyl)piperazin-1-yl]ethanamine
CID 166151976
1-[4-(2-pentan-2-yloxyethyl)piperazin-1-yl]ethanone
CID 129082774
2-[4-(2-propoxyethyl)piperazin-1-yl]propanoic acid
CID 106454666
1-(2-propoxyethyl)pyrrolidine-3,4-diol
CID 106671973
[4-(2-propoxyethyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174949673
1-(2-propoxyethyl)piperidine-3-carboxylic acid
CID 106454575
1-[4-(2-methylsulfanyloxyethyl)piperazin-1-yl]ethanone
CID 123363082
tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate
CID 158666414
1-tert-butyl-4-[2-(2-propoxyethoxy)ethyl]piperazine
CID 166875795
N-[[1-(2-propoxyethyl)piperidin-4-yl]methyl]ethanamine
CID 106453503
1-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]ethanone
CID 166860595

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The IUPAC name of 1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (CID 56912020) is 1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is CCCOCCN1CCN(CC2[C@H]3CN(C(C)=O)C[C@@H]23)CC1.
What is the InChIKey of 1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The InChIKey is UPHYNCLWAWURGK-ALOPSCKCSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-3-9-22-10-8-18-4-6-19(7-5-18)11-15-16-12-20(14(2)21)13-17(15)16/h15-17H,3-13H2,1-2H3/t15?,16-,17+.
What are the key properties of 1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone has a molecular weight of 309.45 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is sourced from PubChem (CID 56912020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).