4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide

C22H29IN2O — CID 3088093

IUPAC4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide
SMILESC[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1.[I-]
InChIInChI=1S/C22H28N2O.HI/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20;/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25);1H
InChIKeyYVQMYSACHYCCFB-UHFFFAOYSA-N
MW464.39 g/mol
LogP0.48
Rot. Bonds6

About 4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide

4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide (PubChem CID 3088093) has the molecular formula C22H29IN2O and a molecular weight of 464.39 g/mol. Its IUPAC name is 4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide.

Molecular Properties

Compound Name4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide
PubChem CID3088093
Molecular FormulaC22H29IN2O
Molecular Weight464.39 g/mol
Exact Mass464.13
IUPAC Name4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide
SMILESC[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1.[I-]
InChIInChI=1S/C22H28N2O.HI/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20;/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25);1H
InChIKeyYVQMYSACHYCCFB-UHFFFAOYSA-N
XLogP0.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide 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

N,N-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide
CID 3030672
2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide
CID 3031579
2,2-diphenyl-4-[(2S,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]butanamide
CID 92525899
2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide
CID 3031584
1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 22514
2,2-diphenylhexanamide;hydrochloride
CID 142429226
2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide
CID 21126788
5-methyl-2,2-diphenylhexanamide;hydrochloride
CID 175870176
4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile
CID 134105313
(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium
CID 8277
(4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide
CID 3026428
[2-[[1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium-1-yl]methyl]-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] dihydrogen phosphate
CID 59309571

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide?
The IUPAC name of 4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide (CID 3088093) is 4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide.
What is the SMILES notation for 4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide?
The canonical SMILES for 4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide is C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1.[I-].
What is the InChIKey of 4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide?
The InChIKey is YVQMYSACHYCCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.HI/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20;/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25);1H.
What are the key properties of 4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide?
4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide has a molecular weight of 464.39 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide is sourced from PubChem (CID 3088093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).