4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile

C13H22N4O — CID 117038162

IUPAC4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile
SMILESCC(=O)N1CCN(C2CCC(N)(C#N)CC2)CC1
InChIInChI=1S/C13H22N4O/c1-11(18)16-6-8-17(9-7-16)12-2-4-13(15,10-14)5-3-12/h12H,2-9,15H2,1H3
InChIKeyXBLHRNTVSJPZEE-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.31
Rot. Bonds1

About 4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile

4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile (PubChem CID 117038162) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile
PubChem CID117038162
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile
SMILESCC(=O)N1CCN(C2CCC(N)(C#N)CC2)CC1
InChIInChI=1S/C13H22N4O/c1-11(18)16-6-8-17(9-7-16)12-2-4-13(15,10-14)5-3-12/h12H,2-9,15H2,1H3
InChIKeyXBLHRNTVSJPZEE-UHFFFAOYSA-N
XLogP0.31
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyclopentylpiperazin-1-yl)ethanone;ethane
CID 143413632
ethane;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone
CID 145305613
1-(1-acetylpiperidin-4-yl)cyclopropane-1-carbonitrile
CID 126758785
1-[7-(4-methylpiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 176968361
1-[4-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone
CID 146290512
1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone
CID 169448440
ethane;formonitrile;4-(4-propanoylpiperazin-1-yl)cyclohexane-1-carbonitrile;vanadium
CID 142427546
4-(4-cyclopentylpiperazine-1-carbonyl)oxane-4-carbonitrile
CID 62368811
ethane;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;propan-1-amine
CID 142549044
(1-aminocyclopentyl)-(4-cyclopentylpiperazin-1-yl)methanone;dihydrochloride
CID 119843053
4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile
CID 159124826
1-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 156836562

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile (CID 117038162) is 4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile is CC(=O)N1CCN(C2CCC(N)(C#N)CC2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile?
The InChIKey is XBLHRNTVSJPZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-11(18)16-6-8-17(9-7-16)12-2-4-13(15,10-14)5-3-12/h12H,2-9,15H2,1H3.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile?
4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile has a molecular weight of 250.35 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile is sourced from PubChem (CID 117038162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).