4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one

C18H28N2O3 — CID 68594639

IUPAC4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(CN)CC(=O)N1CCC(Oc2ccc(CO)cc2)CC1
InChIInChI=1S/C18H28N2O3/c1-18(2,13-19)11-17(22)20-9-7-16(8-10-20)23-15-5-3-14(12-21)4-6-15/h3-6,16,21H,7-13,19H2,1-2H3
InChIKeyCVEBZORDWDYQHK-UHFFFAOYSA-N
MW320.43 g/mol
LogP1.92
Rot. Bonds6

About 4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one

4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 68594639) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID68594639
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(CN)CC(=O)N1CCC(Oc2ccc(CO)cc2)CC1
InChIInChI=1S/C18H28N2O3/c1-18(2,13-19)11-17(22)20-9-7-16(8-10-20)23-15-5-3-14(12-21)4-6-15/h3-6,16,21H,7-13,19H2,1-2H3
InChIKeyCVEBZORDWDYQHK-UHFFFAOYSA-N
XLogP1.92
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
[4-(1-methylpiperidin-4-yl)oxyphenyl]methanol
CID 84686879
methyl 4-[1-(2-aminoacetyl)piperidin-4-yl]oxybenzoate;2-methylpropane
CID 142043170
[4-[4-[4-(hydroxymethyl)phenoxy]cyclohexyl]oxyphenyl]methanol
CID 118229832
2-methoxy-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethanone
CID 70724680
1-[4-(4-aminophenoxy)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 144986405
2-ethoxy-1-(4-phenoxypiperidin-1-yl)ethanone
CID 61381248
4-amino-1-[4-(4-methylphenoxy)piperidin-1-yl]butan-1-one;hydrochloride
CID 119292107
1-[4-(3-ethylphenoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 110420722
2-(tert-butylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 78986936
2-(4-ethoxyphenyl)-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethanone
CID 110396830
2,2-dimethyl-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
CID 90245405

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 68594639) is 4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(CN)CC(=O)N1CCC(Oc2ccc(CO)cc2)CC1.
What is the InChIKey of 4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is CVEBZORDWDYQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2,13-19)11-17(22)20-9-7-16(8-10-20)23-15-5-3-14(12-21)4-6-15/h3-6,16,21H,7-13,19H2,1-2H3.
What are the key properties of 4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one?
4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 320.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[4-(hydroxymethyl)phenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 68594639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).