[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium

C19H24N3O4+ — CID 8517304

IUPAC[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)Cc1ccc(C)cc1
InChIInChI=1S/C19H23N3O4/c1-13-5-7-15(8-6-13)12-21(3)14(2)19(23)20-17-11-16(22(24)25)9-10-18(17)26-4/h5-11,14H,12H2,1-4H3,(H,20,23)/p+1/t14-/m1/s1
InChIKeyOTQYPUGGLLLABP-CQSZACIVSA-O
MW358.42 g/mol
LogP1.95
Rot. Bonds7

About [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium (PubChem CID 8517304) has the molecular formula C19H24N3O4+ and a molecular weight of 358.42 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium
PubChem CID8517304
Molecular FormulaC19H24N3O4+
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)Cc1ccc(C)cc1
InChIInChI=1S/C19H23N3O4/c1-13-5-7-15(8-6-13)12-21(3)14(2)19(23)20-17-11-16(22(24)25)9-10-18(17)26-4/h5-11,14H,12H2,1-4H3,(H,20,23)/p+1/t14-/m1/s1
InChIKeyOTQYPUGGLLLABP-CQSZACIVSA-O
XLogP1.95
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8515680
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261709
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8550948
1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8746296
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433868
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359
[2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8712146
(6-methoxynaphthalen-2-yl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9054234
cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8905125
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514514
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9434088

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium?
The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium (CID 8517304) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium?
The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)Cc1ccc(C)cc1.
What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium?
The InChIKey is OTQYPUGGLLLABP-CQSZACIVSA-O. The full InChI is InChI=1S/C19H23N3O4/c1-13-5-7-15(8-6-13)12-21(3)14(2)19(23)20-17-11-16(22(24)25)9-10-18(17)26-4/h5-11,14H,12H2,1-4H3,(H,20,23)/p+1/t14-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium?
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium has a molecular weight of 358.42 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium is sourced from PubChem (CID 8517304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).