bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone

C31H61NO — CID 160607060

IUPACbis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1
InChIInChI=1S/C11H21NO.2C10H20/c1-9(13)12-7-5-10(6-8-12)11(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9/h10H,5-8H2,1-4H3;2*9H,4-8H2,1-3H3
InChIKeyREZYKUBUEFOBGN-UHFFFAOYSA-N
MW463.84 g/mol
LogP9.52
Rot. Bonds

About bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone

bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone (PubChem CID 160607060) has the molecular formula C31H61NO and a molecular weight of 463.84 g/mol. Its IUPAC name is bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Namebis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone
PubChem CID160607060
Molecular FormulaC31H61NO
Molecular Weight463.84 g/mol
Exact Mass463.48
IUPAC Namebis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1
InChIInChI=1S/C11H21NO.2C10H20/c1-9(13)12-7-5-10(6-8-12)11(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9/h10H,5-8H2,1-4H3;2*9H,4-8H2,1-3H3
InChIKeyREZYKUBUEFOBGN-UHFFFAOYSA-N
XLogP9.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Cyclohexyl(2-azaspiro[5.5]undecan-2-yl)methanone
CID 54583941
1-[2-(1-Adamantyl)piperidin-1-yl]ethanone
CID 3224076
1-[4-(Cyclohexylmethyl)piperidin-1-yl]ethanone
CID 299765
N-methyl-N-[2-methyl-2-[(1-dodecyl)-4-piperidinyl]propyl]acetamide
CID 11100967
3-Acetyl-3-azaspiro[5.5]undecane
CID 15132482
1-(2-Azaspiro[5.5]undecan-2-yl)ethanone
CID 18685206
1-(3-Azaspiro[5.5]undecan-3-yl)propan-1-one
CID 20622552
1-(2-Tert-butyl-4-propan-2-ylpiperidin-1-yl)-2-cyclohexylethanone
CID 20794678
N-(cyclohexylmethyl)-N-(4-propan-2-ylcyclohexyl)acetamide
CID 21025636
N-cyclohexyl-3,3-dimethyl-N-(4-propan-2-ylcyclohexyl)butanamide
CID 21025637
4,4-Dimethyl-1-piperidin-1-ylpentan-1-one;1,1,4-trimethylcyclohexane
CID 53988347
1-(2-Azaspiro[5.5]undecan-2-yl)-2-methylpropan-1-one
CID 57700648

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone?
The IUPAC name of bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone (CID 160607060) is bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone.
What is the SMILES notation for bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone?
The canonical SMILES for bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone is CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1.
What is the InChIKey of bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone?
The InChIKey is REZYKUBUEFOBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.2C10H20/c1-9(13)12-7-5-10(6-8-12)11(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9/h10H,5-8H2,1-4H3;2*9H,4-8H2,1-3H3.
What are the key properties of bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone?
bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone has a molecular weight of 463.84 g/mol, XLogP of 9.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone is sourced from PubChem (CID 160607060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).