ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium

C19H23FN3O4+ — CID 9349371

IUPACethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESCC[NH+](Cc1ccc(OC)c(F)c1)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H22FN3O4/c1-4-22(12-14-9-10-18(27-3)15(20)11-14)13(2)19(24)21-16-7-5-6-8-17(16)23(25)26/h5-11,13H,4,12H2,1-3H3,(H,21,24)/p+1/t13-/m0/s1
InChIKeyQDPZFZKSKJFIOX-ZDUSSCGKSA-O
MW376.41 g/mol
LogP2.17
Rot. Bonds8

About ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium

ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium (PubChem CID 9349371) has the molecular formula C19H23FN3O4+ and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Nameethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
PubChem CID9349371
Molecular FormulaC19H23FN3O4+
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Nameethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESCC[NH+](Cc1ccc(OC)c(F)c1)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H22FN3O4/c1-4-22(12-14-9-10-18(27-3)15(20)11-14)13(2)19(24)21-16-7-5-6-8-17(16)23(25)26/h5-11,13H,4,12H2,1-3H3,(H,21,24)/p+1/t13-/m0/s1
InChIKeyQDPZFZKSKJFIOX-ZDUSSCGKSA-O
XLogP2.17
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.17
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

ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
CID 9268646
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9349347
[2-(2-nitroanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667082
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359
ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718537
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
2-[3-fluoro-4-(2-methoxyphenoxy)anilino]-N-(2-nitrophenyl)propanamide
CID 60583006
(2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667161
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 8515183
[4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8517269
1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone
CID 110823679
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
CID 9436379

Frequently Asked Questions

What is the IUPAC name of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium (CID 9349371) is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium is CC[NH+](Cc1ccc(OC)c(F)c1)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is QDPZFZKSKJFIOX-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H22FN3O4/c1-4-22(12-14-9-10-18(27-3)15(20)11-14)13(2)19(24)21-16-7-5-6-8-17(16)23(25)26/h5-11,13H,4,12H2,1-3H3,(H,21,24)/p+1/t13-/m0/s1.
What are the key properties of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 376.41 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9349371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).