[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate

C30H35NO4 — CID 69229771

IUPAC[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate
SMILESCC(=O)OC(CN1CCC(CCOC(c2ccccc2)c2ccccc2)C(O)C1)c1ccccc1
InChIInChI=1S/C30H35NO4/c1-23(32)35-29(25-11-5-2-6-12-25)22-31-19-17-24(28(33)21-31)18-20-34-30(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,24,28-30,33H,17-22H2,1H3
InChIKeyWLVOFCZKCYOMCY-UHFFFAOYSA-N
MW473.61 g/mol
LogP5.17
Rot. Bonds10

About [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate

[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate (PubChem CID 69229771) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate
PubChem CID69229771
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate
SMILESCC(=O)OC(CN1CCC(CCOC(c2ccccc2)c2ccccc2)C(O)C1)c1ccccc1
InChIInChI=1S/C30H35NO4/c1-23(32)35-29(25-11-5-2-6-12-25)22-31-19-17-24(28(33)21-31)18-20-34-30(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,24,28-30,33H,17-22H2,1H3
InChIKeyWLVOFCZKCYOMCY-UHFFFAOYSA-N
XLogP5.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate
CID 69229598
[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate
CID 69236553
4-(2-benzhydryloxyethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-3-ol
CID 74937017
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
[2-(azepan-1-yl)-1-phenylethyl] acetate
CID 3115187
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate
CID 10812222
[(1S)-1-phenylpentyl] acetate
CID 12651064
methyl 1-(2-benzhydryloxyethyl)piperidine-4-carboxylate
CID 86913313
4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 143838819
4-(2-benzhydryloxyethyl)-3-ethoxy-1-[(4-fluorophenyl)methyl]piperidine
CID 143838823
[(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate
CID 95243356

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate?
The IUPAC name of [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate (CID 69229771) is [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate.
What is the SMILES notation for [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate?
The canonical SMILES for [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate is CC(=O)OC(CN1CCC(CCOC(c2ccccc2)c2ccccc2)C(O)C1)c1ccccc1.
What is the InChIKey of [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate?
The InChIKey is WLVOFCZKCYOMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-23(32)35-29(25-11-5-2-6-12-25)22-31-19-17-24(28(33)21-31)18-20-34-30(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,24,28-30,33H,17-22H2,1H3.
What are the key properties of [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate?
[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate has a molecular weight of 473.61 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate is sourced from PubChem (CID 69229771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).