methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride

C23H29ClNO4- — CID 46863809

IUPACmethyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride
SMILESCOC(=O)c1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)cc1.[Cl-]
InChIInChI=1S/C23H29NO4.ClH/c1-27-23(26)20-7-9-22(10-8-20)28-17-21(25)16-24-13-11-19(12-14-24)15-18-5-3-2-4-6-18;/h2-10,19,21,25H,11-17H2,1H3;1H/p-1
InChIKeyATSAIRUPSUMVKW-UHFFFAOYSA-M
MW418.94 g/mol
LogP0.17
Rot. Bonds8

About methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride

methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride (PubChem CID 46863809) has the molecular formula C23H29ClNO4- and a molecular weight of 418.94 g/mol. Its IUPAC name is methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride.

Molecular Properties

Compound Namemethyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride
PubChem CID46863809
Molecular FormulaC23H29ClNO4-
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC Namemethyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride
SMILESCOC(=O)c1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)cc1.[Cl-]
InChIInChI=1S/C23H29NO4.ClH/c1-27-23(26)20-7-9-22(10-8-20)28-17-21(25)16-24-13-11-19(12-14-24)15-18-5-3-2-4-6-18;/h2-10,19,21,25H,11-17H2,1H3;1H/p-1
InChIKeyATSAIRUPSUMVKW-UHFFFAOYSA-M
XLogP0.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzylpiperidin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol chloride
CID 53313606
methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride
CID 21237461
methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 52532865
methyl 4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 1300433
methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate
CID 35170591
methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride
CID 2937127
methyl 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 55470076
1-(4-benzylpiperidin-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol;hydrochloride
CID 16806975
4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid
CID 6486810
methyl 4-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzoate
CID 18096879
N-benzyl-1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxamide
CID 24534494

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride?
The IUPAC name of methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride (CID 46863809) is methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride.
What is the SMILES notation for methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride?
The canonical SMILES for methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride is COC(=O)c1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)cc1.[Cl-].
What is the InChIKey of methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride?
The InChIKey is ATSAIRUPSUMVKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29NO4.ClH/c1-27-23(26)20-7-9-22(10-8-20)28-17-21(25)16-24-13-11-19(12-14-24)15-18-5-3-2-4-6-18;/h2-10,19,21,25H,11-17H2,1H3;1H/p-1.
What are the key properties of methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride?
methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride has a molecular weight of 418.94 g/mol, XLogP of 0.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride is sourced from PubChem (CID 46863809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).