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

C19H24N3O5+ — CID 8514514

IUPAC[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)CCOc1ccccc1
InChIInChI=1S/C19H23N3O5/c1-14(21(2)11-12-27-16-7-5-4-6-8-16)19(23)20-17-13-15(22(24)25)9-10-18(17)26-3/h4-10,13-14H,11-12H2,1-3H3,(H,20,23)/p+1/t14-/m1/s1
InChIKeyBFLDIZNZEQDPTL-CQSZACIVSA-O
MW374.42 g/mol
LogP1.52
Rot. Bonds9

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

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium (PubChem CID 8514514) has the molecular formula C19H24N3O5+ and a molecular weight of 374.42 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
PubChem CID8514514
Molecular FormulaC19H24N3O5+
Molecular Weight374.42 g/mol
Exact Mass374.17
IUPAC Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)CCOc1ccccc1
InChIInChI=1S/C19H23N3O5/c1-14(21(2)11-12-27-16-7-5-4-6-8-16)19(23)20-17-13-15(22(24)25)9-10-18(17)26-3/h4-10,13-14H,11-12H2,1-3H3,(H,20,23)/p+1/t14-/m1/s1
InChIKeyBFLDIZNZEQDPTL-CQSZACIVSA-O
XLogP1.52
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514580
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261709
[2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8712146
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2608985
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium
CID 8517304
(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-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433868
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8550948
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
N-(2-methoxy-5-nitrophenyl)-2-phenoxybutanamide
CID 2931263
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514643
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium (CID 8514514) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)CCOc1ccccc1.
What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
The InChIKey is BFLDIZNZEQDPTL-CQSZACIVSA-O. The full InChI is InChI=1S/C19H23N3O5/c1-14(21(2)11-12-27-16-7-5-4-6-8-16)19(23)20-17-13-15(22(24)25)9-10-18(17)26-3/h4-10,13-14H,11-12H2,1-3H3,(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-(2-phenoxyethyl)azanium?
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium has a molecular weight of 374.42 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 8514514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).