1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone

C12H23N3O — CID 169448440

IUPAC1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CCC[C@@H](N)C2)CC1
InChIInChI=1S/C12H23N3O/c1-10(16)14-5-7-15(8-6-14)12-4-2-3-11(13)9-12/h11-12H,2-9,13H2,1H3/t11-,12+/m1/s1
InChIKeyACXTTWGANQTENC-NEPJUHHUSA-N
MW225.34 g/mol
LogP0.42
Rot. Bonds1

About 1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone

1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone (PubChem CID 169448440) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone
PubChem CID169448440
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CCC[C@@H](N)C2)CC1
InChIInChI=1S/C12H23N3O/c1-10(16)14-5-7-15(8-6-14)12-4-2-3-11(13)9-12/h11-12H,2-9,13H2,1H3/t11-,12+/m1/s1
InChIKeyACXTTWGANQTENC-NEPJUHHUSA-N
XLogP0.42
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-cyclopentylpiperazin-1-yl)ethanone;ethane
CID 143413632
(3-aminocyclohexyl)-(4-cyclobutylpiperazin-1-yl)methanone;dihydrochloride
CID 119887153
1-[4-(3-aminocyclohexanecarbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119399092
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3-aminocyclohexyl)ethanone
CID 62782273
(3R)-3-piperazin-1-ylcyclohexan-1-amine
CID 143940037
3-(4-ethyl-1,4-diazepan-1-yl)cyclohexan-1-amine
CID 90132085
4-cyclobutylpiperazine-1-carboxamide
CID 53426578
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexan-1-amine
CID 79469057
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one
CID 80694908
1-(3-aminocyclohexyl)pyrrolidine-3,4-diol
CID 106674357
(2S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-amine
CID 12783916
(2R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-amine
CID 51670154

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone (CID 169448440) is 1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@H]2CCC[C@@H](N)C2)CC1.
What is the InChIKey of 1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone?
The InChIKey is ACXTTWGANQTENC-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H23N3O/c1-10(16)14-5-7-15(8-6-14)12-4-2-3-11(13)9-12/h11-12H,2-9,13H2,1H3/t11-,12+/m1/s1.
What are the key properties of 1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone?
1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone has a molecular weight of 225.34 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 169448440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).