(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium

C20H26N3O4+ — CID 8515680

IUPAC(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCCc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C20H25N3O4/c1-5-15-6-8-16(9-7-15)13-22(3)14(2)20(24)21-18-12-17(23(25)26)10-11-19(18)27-4/h6-12,14H,5,13H2,1-4H3,(H,21,24)/p+1/t14-/m0/s1
InChIKeyMVHNDJZTIMNDMK-AWEZNQCLSA-O
MW372.45 g/mol
LogP2.21
Rot. Bonds8

About (4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium

(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8515680) has the molecular formula C20H26N3O4+ and a molecular weight of 372.45 g/mol. Its IUPAC name is (4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID8515680
Molecular FormulaC20H26N3O4+
Molecular Weight372.45 g/mol
Exact Mass372.19
IUPAC Name(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCCc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C20H25N3O4/c1-5-15-6-8-16(9-7-15)13-22(3)14(2)20(24)21-18-12-17(23(25)26)10-11-19(18)27-4/h6-12,14H,5,13H2,1-4H3,(H,21,24)/p+1/t14-/m0/s1
InChIKeyMVHNDJZTIMNDMK-AWEZNQCLSA-O
XLogP2.21
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.21
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

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium
CID 8517304
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261709
1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8746296
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8550948
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433868
[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
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2608985
(2S)-2-[2-[2-(4-ethylphenoxy)acetyl]hydrazinyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 7870057

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of (4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium (CID 8515680) is (4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for (4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for (4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium is CCc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of (4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is MVHNDJZTIMNDMK-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H25N3O4/c1-5-15-6-8-16(9-7-15)13-22(3)14(2)20(24)21-18-12-17(23(25)26)10-11-19(18)27-4/h6-12,14H,5,13H2,1-4H3,(H,21,24)/p+1/t14-/m0/s1.
What are the key properties of (4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 372.45 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8515680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).