2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol

C32H53ClN2O — CID 58457904

About 2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol

2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol (PubChem CID 58457904) has the molecular formula C32H53ClN2O and a molecular weight of 517.24 g/mol. Its IUPAC name is 2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol
• PubChem CID: 58457904
• Molecular Formula: C32H53ClN2O
• Molecular Weight: 517.24 g/mol
• Exact Mass: 516.38
• IUPAC Name: 2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol
• SMILES: CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCCC12CC3CC(CC(CCO)(C3)C1)C2
• InChI: InChI=1S/C32H53ClN2O/c1-23(2)29(20-35-13-9-28(30(3,4)22-35)26-5-7-27(33)8-6-26)34-12-10-31-16-24-15-25(17-31)19-32(18-24,21-31)11-14-36/h5-7,23-25,27-29,34,36H,8-22H2,1-4H3/t24?,25?,27?,28?,29-,31?,32?/m0/s1
• InChIKey: LISLJMGUUAHCJS-OIUSDHJUSA-N
• XLogP: 6.80
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.24
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol?

The IUPAC name of 2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol (CID 58457904) is 2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol.

What is the SMILES notation for 2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol?

The canonical SMILES for 2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCCC12CC3CC(CC(CCO)(C3)C1)C2.

What is the InChIKey of 2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol?

The InChIKey is LISLJMGUUAHCJS-OIUSDHJUSA-N. The full InChI is InChI=1S/C32H53ClN2O/c1-23(2)29(20-35-13-9-28(30(3,4)22-35)26-5-7-27(33)8-6-26)34-12-10-31-16-24-15-25(17-31)19-32(18-24,21-31)11-14-36/h5-7,23-25,27-29,34,36H,8-22H2,1-4H3/t24?,25?,27?,28?,29-,31?,32?/m0/s1.

What are the key properties of 2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol?

2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol has a molecular weight of 517.24 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]ethanol is sourced from PubChem (CID 58457904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).