1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride

C31H41ClNO2- — CID 21237461

IUPAC1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride
SMILESOC(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCC(Cc2ccccc2)CC1.[Cl-]
InChIInChI=1S/C31H41NO2.ClH/c33-29(21-32-12-10-24(11-13-32)14-23-4-2-1-3-5-23)22-34-30-8-6-28(7-9-30)31-18-25-15-26(19-31)17-27(16-25)20-31;/h1-9,24-27,29,33H,10-22H2;1H/p-1
InChIKeyLLVIIQCKZMAQFJ-UHFFFAOYSA-M
MW495.13 g/mol
LogP2.85
Rot. Bonds8

About 1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride

1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride (PubChem CID 21237461) has the molecular formula C31H41ClNO2- and a molecular weight of 495.13 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride.

Molecular Properties

Compound Name1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride
PubChem CID21237461
Molecular FormulaC31H41ClNO2-
Molecular Weight495.13 g/mol
Exact Mass494.28
IUPAC Name1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride
SMILESOC(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCC(Cc2ccccc2)CC1.[Cl-]
InChIInChI=1S/C31H41NO2.ClH/c33-29(21-32-12-10-24(11-13-32)14-23-4-2-1-3-5-23)22-34-30-8-6-28(7-9-30)31-18-25-15-26(19-31)17-27(16-25)20-31;/h1-9,24-27,29,33H,10-22H2;1H/p-1
InChIKeyLLVIIQCKZMAQFJ-UHFFFAOYSA-M
XLogP2.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.13
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1-adamantyl)phenoxy]-3-piperidin-1-ylpropan-2-ol chloride
CID 21237453
(2R)-1-(1-adamantyloxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 41493464
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 7120853
1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol chloride
CID 21237452
1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16806820
(2S)-1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058360
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 28640274
methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride
CID 46863809
1-(4-benzylpiperidin-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol;hydrochloride
CID 16806975
1-(4-benzylpiperidin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol chloride
CID 53313606
1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2921756
(2R)-1-(4-benzylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 780314

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride?
The IUPAC name of 1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride (CID 21237461) is 1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride.
What is the SMILES notation for 1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride?
The canonical SMILES for 1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride is OC(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCC(Cc2ccccc2)CC1.[Cl-].
What is the InChIKey of 1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride?
The InChIKey is LLVIIQCKZMAQFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H41NO2.ClH/c33-29(21-32-12-10-24(11-13-32)14-23-4-2-1-3-5-23)22-34-30-8-6-28(7-9-30)31-18-25-15-26(19-31)17-27(16-25)20-31;/h1-9,24-27,29,33H,10-22H2;1H/p-1.
What are the key properties of 1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride?
1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride has a molecular weight of 495.13 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride is sourced from PubChem (CID 21237461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).