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

C22H24N3O4+ — CID 9261709

IUPAC[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H23N3O4/c1-15(22(26)23-20-13-19(25(27)28)10-11-21(20)29-3)24(2)14-16-8-9-17-6-4-5-7-18(17)12-16/h4-13,15H,14H2,1-3H3,(H,23,26)/p+1/t15-/m1/s1
InChIKeyBGTOWOQPMKTRHK-OAHLLOKOSA-O
MW394.45 g/mol
LogP2.80
Rot. Bonds7

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

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium (PubChem CID 9261709) has the molecular formula C22H24N3O4+ and a molecular weight of 394.45 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
PubChem CID9261709
Molecular FormulaC22H24N3O4+
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H23N3O4/c1-15(22(26)23-20-13-19(25(27)28)10-11-21(20)29-3)24(2)14-16-8-9-17-6-4-5-7-18(17)12-16/h4-13,15H,14H2,1-3H3,(H,23,26)/p+1/t15-/m1/s1
InChIKeyBGTOWOQPMKTRHK-OAHLLOKOSA-O
XLogP2.80
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.80
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
(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8515680
(6-methoxynaphthalen-2-yl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9054234
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261322
1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8746296
(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-(2-phenoxyethyl)azanium
CID 8514514
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8550948
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054254
[(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
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2608985

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium?
The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium (CID 9261709) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium?
The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)Cc1ccc2ccccc2c1.
What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium?
The InChIKey is BGTOWOQPMKTRHK-OAHLLOKOSA-O. The full InChI is InChI=1S/C22H23N3O4/c1-15(22(26)23-20-13-19(25(27)28)10-11-21(20)29-3)24(2)14-16-8-9-17-6-4-5-7-18(17)12-16/h4-13,15H,14H2,1-3H3,(H,23,26)/p+1/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium?
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium has a molecular weight of 394.45 g/mol, XLogP of 2.80, 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-(naphthalen-2-ylmethyl)azanium is sourced from PubChem (CID 9261709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).