1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one

C28H31NO2 — CID 142660542

IUPAC1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one
SMILESO=C(Cc1ccc(OCc2ccccc2)cc1)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H31NO2/c30-27(21-29-17-15-25(16-18-29)19-23-7-3-1-4-8-23)20-24-11-13-28(14-12-24)31-22-26-9-5-2-6-10-26/h1-14,25H,15-22H2
InChIKeyOTLOIGFFVXZRHB-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.33
Rot. Bonds9

About 1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one

1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one (PubChem CID 142660542) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one
PubChem CID142660542
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one
SMILESO=C(Cc1ccc(OCc2ccccc2)cc1)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H31NO2/c30-27(21-29-17-15-25(16-18-29)19-23-7-3-1-4-8-23)20-24-11-13-28(14-12-24)31-22-26-9-5-2-6-10-26/h1-14,25H,15-22H2
InChIKeyOTLOIGFFVXZRHB-UHFFFAOYSA-N
XLogP5.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
2-(4-benzylpiperidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22198150
4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenol
CID 10086803
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141
dilithium bis(2-(4-benzylpiperidin-1-yl)acetate)
CID 162364859
2-(4-aminopiperidin-1-yl)-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119907132
3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 143233810
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-2-one
CID 62063106
4-[(2-chlorophenyl)methyl]-1-[2-(4-phenylmethoxyphenoxy)ethyl]piperidine
CID 70293631
(2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid
CID 159832849
2-(4-benzylpiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 27151351
1-(azepan-1-yl)-3-phenylpropan-2-one
CID 43794492

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one (CID 142660542) is 1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one is O=C(Cc1ccc(OCc2ccccc2)cc1)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one?
The InChIKey is OTLOIGFFVXZRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c30-27(21-29-17-15-25(16-18-29)19-23-7-3-1-4-8-23)20-24-11-13-28(14-12-24)31-22-26-9-5-2-6-10-26/h1-14,25H,15-22H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one?
1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one has a molecular weight of 413.56 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one is sourced from PubChem (CID 142660542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).