2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide

C29H33IN2O2 — CID 25031465

IUPAC2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide
SMILESCc1ccc(C[N+]2(C)CC3C(CNC(=O)C(O)(c4ccccc4)c4ccccc4)C3C2)cc1.[I-]
InChIInChI=1S/C29H32N2O2.HI/c1-21-13-15-22(16-14-21)18-31(2)19-26-25(27(26)20-31)17-30-28(32)29(33,23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-16,25-27,33H,17-20H2,1-2H3;1H
InChIKeyWKVMURNRAIVWIL-UHFFFAOYSA-N
MW568.50 g/mol
LogP0.87
Rot. Bonds7

About 2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide

2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide (PubChem CID 25031465) has the molecular formula C29H33IN2O2 and a molecular weight of 568.50 g/mol. Its IUPAC name is 2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide.

Molecular Properties

Compound Name2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide
PubChem CID25031465
Molecular FormulaC29H33IN2O2
Molecular Weight568.50 g/mol
Exact Mass568.16
IUPAC Name2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide
SMILESCc1ccc(C[N+]2(C)CC3C(CNC(=O)C(O)(c4ccccc4)c4ccccc4)C3C2)cc1.[I-]
InChIInChI=1S/C29H32N2O2.HI/c1-21-13-15-22(16-14-21)18-31(2)19-26-25(27(26)20-31)17-30-28(32)29(33,23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-16,25-27,33H,17-20H2,1-2H3;1H
InChIKeyWKVMURNRAIVWIL-UHFFFAOYSA-N
XLogP0.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-2-hydroxy-2-(4-methylphenyl)-2-phenylacetamide
CID 11487138
2-cyclohexyl-2-hydroxy-N-[[3-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylacetamide
CID 11201313
(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 25032027
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-2-hydroxy-3-methyl-2-phenylbutanamide;hydrochloride
CID 11544365
2-hydroxy-2,2-diphenyl-N-(piperidin-4-ylmethyl)acetamide
CID 10403987
2-hydroxy-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2,2-diphenylacetamide
CID 15458689
(2S)-N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2-(4-methylphenyl)-2-phenylacetamide
CID 11360090
N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-cyclohexyl-2-hydroxy-2-phenylacetamide;hydrochloride
CID 11689131
(2S)-2-cyclopentyl-2-hydroxy-N-[[3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylacetamide
CID 69309714
N-[[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-cyclopentyl-2-hydroxy-2-(3-methylphenyl)acetamide
CID 69313493
2-hydroxy-2,2-diphenyl-N-prop-2-ynylacetamide
CID 15023456
N-[[(5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-3-methyl-2-phenylbutanamide
CID 69437634

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide?
The IUPAC name of 2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide (CID 25031465) is 2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide.
What is the SMILES notation for 2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide?
The canonical SMILES for 2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide is Cc1ccc(C[N+]2(C)CC3C(CNC(=O)C(O)(c4ccccc4)c4ccccc4)C3C2)cc1.[I-].
What is the InChIKey of 2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide?
The InChIKey is WKVMURNRAIVWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2.HI/c1-21-13-15-22(16-14-21)18-31(2)19-26-25(27(26)20-31)17-30-28(32)29(33,23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-16,25-27,33H,17-20H2,1-2H3;1H.
What are the key properties of 2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide?
2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide has a molecular weight of 568.50 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide is sourced from PubChem (CID 25031465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).