1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one

C18H27NO2 — CID 110411424

IUPAC1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC(COc2ccccc2C)CC1
InChIInChI=1S/C18H27NO2/c1-3-4-9-18(20)19-12-10-16(11-13-19)14-21-17-8-6-5-7-15(17)2/h5-8,16H,3-4,9-14H2,1-2H3
InChIKeyFUJAECRCTBSUDT-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.80
Rot. Bonds6

About 1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one

1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one (PubChem CID 110411424) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
PubChem CID110411424
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC(COc2ccccc2C)CC1
InChIInChI=1S/C18H27NO2/c1-3-4-9-18(20)19-12-10-16(11-13-19)14-21-17-8-6-5-7-15(17)2/h5-8,16H,3-4,9-14H2,1-2H3
InChIKeyFUJAECRCTBSUDT-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

methyl 4-[(2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110411471
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 115746401
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
furan-2-yl-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 110411430
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 108569153
1-butanoyl-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
CID 55898192
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
4-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 119304918
4-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119304917

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one?
The IUPAC name of 1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one (CID 110411424) is 1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one is CCCCC(=O)N1CCC(COc2ccccc2C)CC1.
What is the InChIKey of 1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one?
The InChIKey is FUJAECRCTBSUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-4-9-18(20)19-12-10-16(11-13-19)14-21-17-8-6-5-7-15(17)2/h5-8,16H,3-4,9-14H2,1-2H3.
What are the key properties of 1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one?
1-[4-[(2-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-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 110411424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).