(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine

C29H38N2O3 — CID 118627408

IUPAC(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine
SMILESCc1cccc(O[C@H]2CCNC[C@H]2O)c1C.c1ccc2cc(COC3CCNCC3)ccc2c1
InChIInChI=1S/C16H19NO.C13H19NO2/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16;1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h1-6,11,16-17H,7-10,12H2;3-5,11,13-15H,6-8H2,1-2H3/t;11-,13+/m.1/s1
InChIKeySYDCZOKTZPZCDL-DVOMEGAOSA-N
MW462.63 g/mol
LogP4.51
Rot. Bonds5

About (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine

(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine (PubChem CID 118627408) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine.

Molecular Properties

Compound Name(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine
PubChem CID118627408
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine
SMILESCc1cccc(O[C@H]2CCNC[C@H]2O)c1C.c1ccc2cc(COC3CCNCC3)ccc2c1
InChIInChI=1S/C16H19NO.C13H19NO2/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16;1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h1-6,11,16-17H,7-10,12H2;3-5,11,13-15H,6-8H2,1-2H3/t;11-,13+/m.1/s1
InChIKeySYDCZOKTZPZCDL-DVOMEGAOSA-N
XLogP4.51
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine?
The IUPAC name of (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine (CID 118627408) is (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine.
What is the SMILES notation for (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine?
The canonical SMILES for (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine is Cc1cccc(O[C@H]2CCNC[C@H]2O)c1C.c1ccc2cc(COC3CCNCC3)ccc2c1.
What is the InChIKey of (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine?
The InChIKey is SYDCZOKTZPZCDL-DVOMEGAOSA-N. The full InChI is InChI=1S/C16H19NO.C13H19NO2/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16;1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h1-6,11,16-17H,7-10,12H2;3-5,11,13-15H,6-8H2,1-2H3/t;11-,13+/m.1/s1.
What are the key properties of (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine?
(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine has a molecular weight of 462.63 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine is sourced from PubChem (CID 118627408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).