1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one

C18H27NO2 — CID 110410652

IUPAC1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCC(COc2ccc(C)cc2)C1
InChIInChI=1S/C18H27NO2/c1-3-4-7-18(20)19-12-5-6-16(13-19)14-21-17-10-8-15(2)9-11-17/h8-11,16H,3-7,12-14H2,1-2H3
InChIKeyDGAMLJTWEYPLAV-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.80
Rot. Bonds6

About 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one

1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one (PubChem CID 110410652) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
PubChem CID110410652
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCC(COc2ccc(C)cc2)C1
InChIInChI=1S/C18H27NO2/c1-3-4-7-18(20)19-12-5-6-16(13-19)14-21-17-10-8-15(2)9-11-17/h8-11,16H,3-7,12-14H2,1-2H3
InChIKeyDGAMLJTWEYPLAV-UHFFFAOYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
CID 110638727
cyclopropyl-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 110638549
1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 45220082
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
3-methoxy-1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 70716586
N-[4-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutyl]acetamide
CID 70767223
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione
CID 91832984
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 62372715
4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 96575377
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
[2-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 70709054

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one?
The IUPAC name of 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one (CID 110410652) is 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one?
The canonical SMILES for 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one is CCCCC(=O)N1CCCC(COc2ccc(C)cc2)C1.
What is the InChIKey of 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one?
The InChIKey is DGAMLJTWEYPLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-4-7-18(20)19-12-5-6-16(13-19)14-21-17-10-8-15(2)9-11-17/h8-11,16H,3-7,12-14H2,1-2H3.
What are the key properties of 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one?
1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one has a molecular weight of 289.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 110410652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).