1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one

C21H33NO2 — CID 90505130

IUPAC1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCCC(COCc2ccccc2)C1
InChIInChI=1S/C21H33NO2/c1-3-9-20(10-4-2)21(23)22-14-8-13-19(15-22)17-24-16-18-11-6-5-7-12-18/h5-7,11-12,19-20H,3-4,8-10,13-17H2,1-2H3
InChIKeyRDBZBXYFXJGVOZ-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.66
Rot. Bonds9

About 1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one

1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one (PubChem CID 90505130) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one.

Molecular Properties

Compound Name1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one
PubChem CID90505130
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCCC(COCc2ccccc2)C1
InChIInChI=1S/C21H33NO2/c1-3-9-20(10-4-2)21(23)22-14-8-13-19(15-22)17-24-16-18-11-6-5-7-12-18/h5-7,11-12,19-20H,3-4,8-10,13-17H2,1-2H3
InChIKeyRDBZBXYFXJGVOZ-UHFFFAOYSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethylsulfanylphenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505233
2-amino-3-methoxy-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 120991036
N-(4-methylphenyl)-3-(phenylmethoxymethyl)piperidine-1-carboxamide
CID 90505534
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
(2-fluorophenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505160
(1-methylsulfonylpiperidin-4-yl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505242
(3,4-dimethoxyphenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505153
4-methyl-N-[2-oxo-2-[3-(phenylmethoxymethyl)piperidin-1-yl]ethyl]benzenesulfonamide
CID 142630178
2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 111540560
(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 90505090
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125132640

Frequently Asked Questions

What is the IUPAC name of 1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one?
The IUPAC name of 1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one (CID 90505130) is 1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one.
What is the SMILES notation for 1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one?
The canonical SMILES for 1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one is CCCC(CCC)C(=O)N1CCCC(COCc2ccccc2)C1.
What is the InChIKey of 1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one?
The InChIKey is RDBZBXYFXJGVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-3-9-20(10-4-2)21(23)22-14-8-13-19(15-22)17-24-16-18-11-6-5-7-12-18/h5-7,11-12,19-20H,3-4,8-10,13-17H2,1-2H3.
What are the key properties of 1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one?
1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one has a molecular weight of 331.50 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one is sourced from PubChem (CID 90505130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).