[(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol

C22H28N2O3 — CID 98790961

IUPAC[(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol
SMILESOC[C@H]1CN(Cc2ccccc2)CC[C@@H]1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H28N2O3/c25-16-19-15-24(14-17-4-2-1-3-5-17)9-8-20(19)23-13-18-6-7-21-22(12-18)27-11-10-26-21/h1-7,12,19-20,23,25H,8-11,13-16H2/t19-,20+/m1/s1
InChIKeyJERDWRKMGALIND-UXHICEINSA-N
MW368.48 g/mol
LogP2.43
Rot. Bonds6

About [(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol

[(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol (PubChem CID 98790961) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol
PubChem CID98790961
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol
SMILESOC[C@H]1CN(Cc2ccccc2)CC[C@@H]1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H28N2O3/c25-16-19-15-24(14-17-4-2-1-3-5-17)9-8-20(19)23-13-18-6-7-21-22(12-18)27-11-10-26-21/h1-7,12,19-20,23,25H,8-11,13-16H2/t19-,20+/m1/s1
InChIKeyJERDWRKMGALIND-UXHICEINSA-N
XLogP2.43
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol with MolForge

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Related Compounds

(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine
CID 124909525
[(3R,4S)-1-benzyl-4-(methylamino)piperidin-3-yl]methanol
CID 129426999
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
cyclopropyl-[(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-ethylpiperidin-1-yl]methanone
CID 97097463
1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-4-amine
CID 118997215
(3R,4R)-N,1-dibenzyl-3-phenylpiperidin-4-amine
CID 7450726
(3S,4S)-N,1-dibenzyl-3-phenylpiperidin-4-amine
CID 11905043
N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1-propylpiperidin-4-amine
CID 110244469
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 110202444
benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid
CID 68745925
[(3R,4S)-1-benzyl-3-(ethylamino)piperidin-4-yl]methanol
CID 97177578
1-benzyl-3-(hydroxymethyl)piperidin-4-ol;methanol
CID 158581006

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol (CID 98790961) is [(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol is OC[C@H]1CN(Cc2ccccc2)CC[C@@H]1NCc1ccc2c(c1)OCCO2.
What is the InChIKey of [(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol?
The InChIKey is JERDWRKMGALIND-UXHICEINSA-N. The full InChI is InChI=1S/C22H28N2O3/c25-16-19-15-24(14-17-4-2-1-3-5-17)9-8-20(19)23-13-18-6-7-21-22(12-18)27-11-10-26-21/h1-7,12,19-20,23,25H,8-11,13-16H2/t19-,20+/m1/s1.
What are the key properties of [(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol?
[(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol has a molecular weight of 368.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol is sourced from PubChem (CID 98790961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).