benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium

C24H26ClN2O3+ — CID 2471252

IUPACbenzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium
SMILESCOc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](CCO)Cc2ccccc2)cc1Cl
InChIInChI=1S/C24H25ClN2O3/c1-30-22-13-12-20(16-21(22)25)26-24(29)23(19-10-6-3-7-11-19)27(14-15-28)17-18-8-4-2-5-9-18/h2-13,16,23,28H,14-15,17H2,1H3,(H,26,29)/p+1/t23-/m1/s1
InChIKeyDDFYAVYBHVYDFS-HSZRJFAPSA-O
MW425.94 g/mol
LogP3.11
Rot. Bonds9

About benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium

benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium (PubChem CID 2471252) has the molecular formula C24H26ClN2O3+ and a molecular weight of 425.94 g/mol. Its IUPAC name is benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Namebenzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium
PubChem CID2471252
Molecular FormulaC24H26ClN2O3+
Molecular Weight425.94 g/mol
Exact Mass425.16
IUPAC Namebenzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium
SMILESCOc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](CCO)Cc2ccccc2)cc1Cl
InChIInChI=1S/C24H25ClN2O3/c1-30-22-13-12-20(16-21(22)25)26-24(29)23(19-10-6-3-7-11-19)27(14-15-28)17-18-8-4-2-5-9-18/h2-13,16,23,28H,14-15,17H2,1H3,(H,26,29)/p+1/t23-/m1/s1
InChIKeyDDFYAVYBHVYDFS-HSZRJFAPSA-O
XLogP3.11
TPSA63.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
2-anilino-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 4879709
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631542
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-phenylacetamide
CID 9468421
N-(3-chloro-4-methoxyphenyl)-2-(phenylcarbamoylamino)propanamide
CID 51143820
benzhydryl-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]azanium
CID 7999776
N-[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]benzamide
CID 2712885
2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 86969454
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896689
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896685
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575384

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium?
The IUPAC name of benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium (CID 2471252) is benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium.
What is the SMILES notation for benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium?
The canonical SMILES for benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium is COc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](CCO)Cc2ccccc2)cc1Cl.
What is the InChIKey of benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium?
The InChIKey is DDFYAVYBHVYDFS-HSZRJFAPSA-O. The full InChI is InChI=1S/C24H25ClN2O3/c1-30-22-13-12-20(16-21(22)25)26-24(29)23(19-10-6-3-7-11-19)27(14-15-28)17-18-8-4-2-5-9-18/h2-13,16,23,28H,14-15,17H2,1H3,(H,26,29)/p+1/t23-/m1/s1.
What are the key properties of benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium?
benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium has a molecular weight of 425.94 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium is sourced from PubChem (CID 2471252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).