[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium

C23H33N3O3+2 — CID 2452826

IUPAC[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESCOc1ccc(C)cc1NC(=O)[C@@H]([NH2+]CCC[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C23H31N3O3/c1-18-9-10-21(28-2)20(17-18)25-23(27)22(19-7-4-3-5-8-19)24-11-6-12-26-13-15-29-16-14-26/h3-5,7-10,17,22,24H,6,11-16H2,1-2H3,(H,25,27)/p+2/t22-/m0/s1
InChIKeyWSADDCPRMZXYML-QFIPXVFZSA-P
MW399.54 g/mol
LogP0.55
Rot. Bonds9

About [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium

[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium (PubChem CID 2452826) has the molecular formula C23H33N3O3+2 and a molecular weight of 399.54 g/mol. Its IUPAC name is [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium.

Molecular Properties

Compound Name[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium
PubChem CID2452826
Molecular FormulaC23H33N3O3+2
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESCOc1ccc(C)cc1NC(=O)[C@@H]([NH2+]CCC[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C23H31N3O3/c1-18-9-10-21(28-2)20(17-18)25-23(27)22(19-7-4-3-5-8-19)24-11-6-12-26-13-15-29-16-14-26/h3-5,7-10,17,22,24H,6,11-16H2,1-2H3,(H,25,27)/p+2/t22-/m0/s1
InChIKeyWSADDCPRMZXYML-QFIPXVFZSA-P
XLogP0.55
TPSA68.61 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium with MolForge

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Related Compounds

[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 7870239
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
CID 8845179
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 8015324
cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019572
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722308
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579975
(2R)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2434114
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 4853970
N-(2-methoxy-4-methylphenyl)-2-phenylbutanamide
CID 3495763
(2R)-N-(2-methoxy-5-methylphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249574

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium?
The IUPAC name of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium (CID 2452826) is [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium.
What is the SMILES notation for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium?
The canonical SMILES for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium is COc1ccc(C)cc1NC(=O)[C@@H]([NH2+]CCC[NH+]1CCOCC1)c1ccccc1.
What is the InChIKey of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium?
The InChIKey is WSADDCPRMZXYML-QFIPXVFZSA-P. The full InChI is InChI=1S/C23H31N3O3/c1-18-9-10-21(28-2)20(17-18)25-23(27)22(19-7-4-3-5-8-19)24-11-6-12-26-13-15-29-16-14-26/h3-5,7-10,17,22,24H,6,11-16H2,1-2H3,(H,25,27)/p+2/t22-/m0/s1.
What are the key properties of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium?
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium has a molecular weight of 399.54 g/mol, XLogP of 0.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium is sourced from PubChem (CID 2452826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).