(2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol

C24H32NO2+ — CID 7157642

IUPAC(2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
SMILESO[C@H](COc1ccc2c(c1)CCC2)C[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H31NO2/c26-23(18-27-24-10-9-21-7-4-8-22(21)16-24)17-25-13-11-20(12-14-25)15-19-5-2-1-3-6-19/h1-3,5-6,9-10,16,20,23,26H,4,7-8,11-15,17-18H2/p+1/t23-/m0/s1
InChIKeyPOAIZMMGKOLTOD-QHCPKHFHSA-O
MW366.53 g/mol
LogP2.45
Rot. Bonds7

About (2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol

(2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol (PubChem CID 7157642) has the molecular formula C24H32NO2+ and a molecular weight of 366.53 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
PubChem CID7157642
Molecular FormulaC24H32NO2+
Molecular Weight366.53 g/mol
Exact Mass366.24
IUPAC Name(2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
SMILESO[C@H](COc1ccc2c(c1)CCC2)C[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H31NO2/c26-23(18-27-24-10-9-21-7-4-8-22(21)16-24)17-25-13-11-20(12-14-25)15-19-5-2-1-3-6-19/h1-3,5-6,9-10,16,20,23,26H,4,7-8,11-15,17-18H2/p+1/t23-/m0/s1
InChIKeyPOAIZMMGKOLTOD-QHCPKHFHSA-O
XLogP2.45
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
CID 6945119
1-(4-benzylpiperidin-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol;hydrochloride
CID 16806975
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6945083
(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7375715
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 7157647
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol;dihydrochloride
CID 2919190
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
1-(2,3-dihydro-1H-inden-5-yloxy)pentan-2-ol
CID 62041508
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[4-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629003
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol?
The IUPAC name of (2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol (CID 7157642) is (2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol is O[C@H](COc1ccc2c(c1)CCC2)C[NH+]1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol?
The InChIKey is POAIZMMGKOLTOD-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H31NO2/c26-23(18-27-24-10-9-21-7-4-8-22(21)16-24)17-25-13-11-20(12-14-25)15-19-5-2-1-3-6-19/h1-3,5-6,9-10,16,20,23,26H,4,7-8,11-15,17-18H2/p+1/t23-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol?
(2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol has a molecular weight of 366.53 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol is sourced from PubChem (CID 7157642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).