2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride

C28H27ClN2O3 — CID 10005142

IUPAC2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride
SMILESCOc1ccc(C[n+]2ccc(CNC(=O)C(O)(c3ccccc3)c3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C28H26N2O3.ClH/c1-33-26-14-12-23(13-15-26)21-30-18-16-22(17-19-30)20-29-27(31)28(32,24-8-4-2-5-9-24)25-10-6-3-7-11-25;/h2-19,32H,20-21H2,1H3;1H
InChIKeyCKMNNEISGQTLML-UHFFFAOYSA-N
MW474.99 g/mol
LogP0.59
Rot. Bonds8

About 2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride

2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride (PubChem CID 10005142) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride.

Molecular Properties

Compound Name2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride
PubChem CID10005142
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC Name2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride
SMILESCOc1ccc(C[n+]2ccc(CNC(=O)C(O)(c3ccccc3)c3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C28H26N2O3.ClH/c1-33-26-14-12-23(13-15-26)21-30-18-16-22(17-19-30)20-29-27(31)28(32,24-8-4-2-5-9-24)25-10-6-3-7-11-25;/h2-19,32H,20-21H2,1H3;1H
InChIKeyCKMNNEISGQTLML-UHFFFAOYSA-N
XLogP0.59
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]methyl]-2,2-diphenylacetamide chloride
CID 139752444
2-amino-N-[(4-methoxyphenyl)methyl]-2-phenylpropanamide
CID 62489084
1-(2-hydroxy-2-phenylpropyl)-3-[(4-methoxyphenyl)methyl]urea
CID 121112092
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
2-fluoro-N-[(4-methoxyphenyl)methylcarbamoyl]-2-phenoxypropanamide
CID 138558880
3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 169077655
1-N-[(4-methoxyphenyl)methyl]-2-N-[1-[(4-methoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]benzene-1,2-dicarboxamide
CID 20967557
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenoxypropanamide
CID 831480
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
2-(ethylamino)-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 62833195
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride?
The IUPAC name of 2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride (CID 10005142) is 2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride.
What is the SMILES notation for 2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride?
The canonical SMILES for 2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride is COc1ccc(C[n+]2ccc(CNC(=O)C(O)(c3ccccc3)c3ccccc3)cc2)cc1.[Cl-].
What is the InChIKey of 2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride?
The InChIKey is CKMNNEISGQTLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3.ClH/c1-33-26-14-12-23(13-15-26)21-30-18-16-22(17-19-30)20-29-27(31)28(32,24-8-4-2-5-9-24)25-10-6-3-7-11-25;/h2-19,32H,20-21H2,1H3;1H.
What are the key properties of 2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride?
2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride has a molecular weight of 474.99 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride is sourced from PubChem (CID 10005142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).