1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone

C18H27NO3 — CID 109380455

IUPAC1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone
SMILESCC(C)(C)OC(C(=O)N1CCC(CO)CC1)c1ccccc1
InChIInChI=1S/C18H27NO3/c1-18(2,3)22-16(15-7-5-4-6-8-15)17(21)19-11-9-14(13-20)10-12-19/h4-8,14,16,20H,9-13H2,1-3H3
InChIKeySBLBGFROOVMKIS-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.77
Rot. Bonds4

About 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone

1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone (PubChem CID 109380455) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone
PubChem CID109380455
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone
SMILESCC(C)(C)OC(C(=O)N1CCC(CO)CC1)c1ccccc1
InChIInChI=1S/C18H27NO3/c1-18(2,3)22-16(15-7-5-4-6-8-15)17(21)19-11-9-14(13-20)10-12-19/h4-8,14,16,20H,9-13H2,1-3H3
InChIKeySBLBGFROOVMKIS-UHFFFAOYSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone with MolForge

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone
CID 75432047
2-chloro-1-[4-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 43133201
2-ethoxy-1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119644444
1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 70747389
tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548733
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 62372521
1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one
CID 155949246
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406
2-(3,4-difluorophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
CID 119544183
4-(hydroxymethyl)-N-[2-methyl-2-(1-phenylethylamino)propyl]piperidine-1-carboxamide
CID 111123444
2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 166191419
1-[4-(methylamino)piperidin-1-yl]-2-phenylpentan-1-one
CID 119560444

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone?
The IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone (CID 109380455) is 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone is CC(C)(C)OC(C(=O)N1CCC(CO)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone?
The InChIKey is SBLBGFROOVMKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-18(2,3)22-16(15-7-5-4-6-8-15)17(21)19-11-9-14(13-20)10-12-19/h4-8,14,16,20H,9-13H2,1-3H3.
What are the key properties of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone?
1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone has a molecular weight of 305.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone is sourced from PubChem (CID 109380455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).