1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone

C18H27NO2 — CID 69030023

IUPAC1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H27NO2/c1-18(2,3)16-7-5-14(6-8-16)15-9-11-19(12-10-15)17(20)13-21-4/h5-8,15H,9-13H2,1-4H3
InChIKeyVSWWMHAOMDVCQW-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.34
Rot. Bonds3

About 1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone

1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone (PubChem CID 69030023) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone
PubChem CID69030023
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H27NO2/c1-18(2,3)16-7-5-14(6-8-16)15-9-11-19(12-10-15)17(20)13-21-4/h5-8,15H,9-13H2,1-4H3
InChIKeyVSWWMHAOMDVCQW-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone (CID 69030023) is 1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone?
The InChIKey is VSWWMHAOMDVCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-18(2,3)16-7-5-14(6-8-16)15-9-11-19(12-10-15)17(20)13-21-4/h5-8,15H,9-13H2,1-4H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone?
1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone has a molecular weight of 289.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 69030023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).