4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

C30H35IN2O2 — CID 89357629

IUPAC4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
SMILESCN(C)C(=O)C(CCN1CCC(O)(c2ccc(CI)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35IN2O2/c1-32(2)28(34)30(26-9-5-3-6-10-26,27-11-7-4-8-12-27)19-22-33-20-17-29(35,18-21-33)25-15-13-24(23-31)14-16-25/h3-16,35H,17-23H2,1-2H3
InChIKeyRTUFFRPTANPZBW-UHFFFAOYSA-N
MW582.53 g/mol
LogP5.37
Rot. Bonds8

About 4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide (PubChem CID 89357629) has the molecular formula C30H35IN2O2 and a molecular weight of 582.53 g/mol. Its IUPAC name is 4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide.

Molecular Properties

Compound Name4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
PubChem CID89357629
Molecular FormulaC30H35IN2O2
Molecular Weight582.53 g/mol
Exact Mass582.17
IUPAC Name4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
SMILESCN(C)C(=O)C(CCN1CCC(O)(c2ccc(CI)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35IN2O2/c1-32(2)28(34)30(26-9-5-3-6-10-26,27-11-7-4-8-12-27)19-22-33-20-17-29(35,18-21-33)25-15-13-24(23-31)14-16-25/h3-16,35H,17-23H2,1-2H3
InChIKeyRTUFFRPTANPZBW-UHFFFAOYSA-N
XLogP5.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxy-4-phenylpiperidin-1-yl)-N,N-dimethyl-2,2-diphenylbutanamide
CID 91356446
2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 87775867
N,N-dimethyl-2,2-diphenyl-4-(4-phenylpiperidin-1-yl)butanamide;ethane
CID 142899302
N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane
CID 160557424
4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylpentanamide
CID 54388283
5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid
CID 10461152
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 173128210
N,N-dimethyl-4-(2-methylpiperidin-1-yl)-2,2-diphenylbutanamide
CID 57291620
4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 90123095
1-(2-aminoethyl)-4-phenylpiperidin-4-ol
CID 15289503
2-[4-(4-benzylphenyl)-4-hydroxypiperidin-1-yl]-N-(1-methylcyclopropyl)acetamide
CID 23383909
2-(2-ethylphenyl)-2-phenyl-4-piperidin-1-ylbutanoic acid
CID 70474069

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The IUPAC name of 4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide (CID 89357629) is 4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide.
What is the SMILES notation for 4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The canonical SMILES for 4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide is CN(C)C(=O)C(CCN1CCC(O)(c2ccc(CI)cc2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The InChIKey is RTUFFRPTANPZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35IN2O2/c1-32(2)28(34)30(26-9-5-3-6-10-26,27-11-7-4-8-12-27)19-22-33-20-17-29(35,18-21-33)25-15-13-24(23-31)14-16-25/h3-16,35H,17-23H2,1-2H3.
What are the key properties of 4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide has a molecular weight of 582.53 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide is sourced from PubChem (CID 89357629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).