(3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride

C27H30ClNO3 — CID 10151575

IUPAC(3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride
SMILESCl.c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO3.ClH/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25;/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2;1H/t24-;/m1./s1
InChIKeyOUTBWXJALMTPND-GJFSDDNBSA-N
MW451.99 g/mol
LogP5.65
Rot. Bonds7

About (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride

(3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride (PubChem CID 10151575) has the molecular formula C27H30ClNO3 and a molecular weight of 451.99 g/mol. Its IUPAC name is (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride.

Molecular Properties

Compound Name(3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride
PubChem CID10151575
Molecular FormulaC27H30ClNO3
Molecular Weight451.99 g/mol
Exact Mass451.19
IUPAC Name(3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride
SMILESCl.c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO3.ClH/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25;/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2;1H/t24-;/m1./s1
InChIKeyOUTBWXJALMTPND-GJFSDDNBSA-N
XLogP5.65
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride?
The IUPAC name of (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride (CID 10151575) is (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride.
What is the SMILES notation for (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride?
The canonical SMILES for (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride is Cl.c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1.
What is the InChIKey of (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride?
The InChIKey is OUTBWXJALMTPND-GJFSDDNBSA-N. The full InChI is InChI=1S/C27H29NO3.ClH/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25;/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2;1H/t24-;/m1./s1.
What are the key properties of (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride?
(3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride has a molecular weight of 451.99 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;hydrochloride is sourced from PubChem (CID 10151575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).