1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

C18H27NO3 — CID 110878423

IUPAC1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCCC(CO)C2)c1
InChIInChI=1S/C18H27NO3/c1-13(2)16-7-6-14(3)9-17(16)22-12-18(21)19-8-4-5-15(10-19)11-20/h6-7,9,13,15,20H,4-5,8,10-12H2,1-3H3
InChIKeyPZFJURVPPWPENO-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.73
Rot. Bonds5

About 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (PubChem CID 110878423) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
PubChem CID110878423
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCCC(CO)C2)c1
InChIInChI=1S/C18H27NO3/c1-13(2)16-7-6-14(3)9-17(16)22-12-18(21)19-8-4-5-15(10-19)11-20/h6-7,9,13,15,20H,4-5,8,10-12H2,1-3H3
InChIKeyPZFJURVPPWPENO-UHFFFAOYSA-N
XLogP2.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 124612722
1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119577423
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 119622613
4-methyl-1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pentan-1-one
CID 60548006
(2R)-4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]morpholine-2-carboxylic acid
CID 129468451
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 134060037
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 17110281
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 43422284
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 119467090
3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid
CID 124697931
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119467089
2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403143

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (CID 110878423) is 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is Cc1ccc(C(C)C)c(OCC(=O)N2CCCC(CO)C2)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The InChIKey is PZFJURVPPWPENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13(2)16-7-6-14(3)9-17(16)22-12-18(21)19-8-4-5-15(10-19)11-20/h6-7,9,13,15,20H,4-5,8,10-12H2,1-3H3.
What are the key properties of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone has a molecular weight of 305.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 110878423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).