1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one

C30H35NO3 — CID 73351214

IUPAC1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C30H35NO3/c32-27(22-31-19-17-26(18-20-31)21-25-11-5-2-6-12-25)23-34-30-14-8-7-13-28(30)29(33)16-15-24-9-3-1-4-10-24/h1-14,26-27,32H,15-23H2/t27-/m1/s1
InChIKeySLRJADSWYSEKOR-HHHXNRCGSA-N
MW457.61 g/mol
LogP5.20
Rot. Bonds11

About 1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one

1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one (PubChem CID 73351214) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
PubChem CID73351214
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C30H35NO3/c32-27(22-31-19-17-26(18-20-31)21-25-11-5-2-6-12-25)23-34-30-14-8-7-13-28(30)29(33)16-15-24-9-3-1-4-10-24/h1-14,26-27,32H,15-23H2/t27-/m1/s1
InChIKeySLRJADSWYSEKOR-HHHXNRCGSA-N
XLogP5.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 56647655
1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 57400740
2-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]-N-(2-fluorophenyl)benzamide
CID 72704958
1-[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57391044
3-(4-fluorophenyl)-1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]propan-1-one;hydrochloride
CID 57400744
1-(4-benzylpiperidin-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol
CID 18807405
1-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 73355762
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-phenylmethoxyphenyl]-3-phenylpropan-1-one
CID 10005083
(2R)-1-(4-benzylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 780314
1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740
1-(4-benzylpiperidin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol chloride
CID 53313606
methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride
CID 46863809

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one (CID 73351214) is 1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The InChIKey is SLRJADSWYSEKOR-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35NO3/c32-27(22-31-19-17-26(18-20-31)21-25-11-5-2-6-12-25)23-34-30-14-8-7-13-28(30)29(33)16-15-24-9-3-1-4-10-24/h1-14,26-27,32H,15-23H2/t27-/m1/s1.
What are the key properties of 1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one has a molecular weight of 457.61 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 73351214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).