3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid

C17H19ClN2O8 — CID 16682564

IUPAC3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid
SMILESCNC(C(=O)c1ccccc1)C(OC)c1cccc([N+](=O)[O-])c1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C17H18N2O4.ClHO4/c1-18-15(16(20)12-7-4-3-5-8-12)17(23-2)13-9-6-10-14(11-13)19(21)22;2-1(3,4)5/h3-11,15,17-18H,1-2H3;(H,2,3,4,5)
InChIKeyLXRMCWMRMVDWQE-UHFFFAOYSA-N
MW414.80 g/mol
LogP-1.37
Rot. Bonds7

About 3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid

3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid (PubChem CID 16682564) has the molecular formula C17H19ClN2O8 and a molecular weight of 414.80 g/mol. Its IUPAC name is 3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid.

Molecular Properties

Compound Name3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid
PubChem CID16682564
Molecular FormulaC17H19ClN2O8
Molecular Weight414.80 g/mol
Exact Mass414.08
IUPAC Name3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid
SMILESCNC(C(=O)c1ccccc1)C(OC)c1cccc([N+](=O)[O-])c1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C17H18N2O4.ClHO4/c1-18-15(16(20)12-7-4-3-5-8-12)17(23-2)13-9-6-10-14(11-13)19(21)22;2-1(3,4)5/h3-11,15,17-18H,1-2H3;(H,2,3,4,5)
InChIKeyLXRMCWMRMVDWQE-UHFFFAOYSA-N
XLogP-1.37
TPSA170.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

(2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one
CID 914355
(2S,3R)-3-methoxy-2-(methylamino)-1,3-diphenylpropan-1-one
CID 910794
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 135058637
1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
CID 18090731
(2R,3S)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 11175622
(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 12022658
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid?
The IUPAC name of 3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid (CID 16682564) is 3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid.
What is the SMILES notation for 3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid?
The canonical SMILES for 3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid is CNC(C(=O)c1ccccc1)C(OC)c1cccc([N+](=O)[O-])c1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of 3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid?
The InChIKey is LXRMCWMRMVDWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4.ClHO4/c1-18-15(16(20)12-7-4-3-5-8-12)17(23-2)13-9-6-10-14(11-13)19(21)22;2-1(3,4)5/h3-11,15,17-18H,1-2H3;(H,2,3,4,5).
What are the key properties of 3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid?
3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid has a molecular weight of 414.80 g/mol, XLogP of -1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid is sourced from PubChem (CID 16682564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).