[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate

C18H18N2O6 — CID 18075875

IUPAC[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N2O6/c1-12(17(21)19-11-13-6-8-16(25-2)9-7-13)26-18(22)14-4-3-5-15(10-14)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21)
InChIKeyXDIUQFUNSGLORF-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.47
Rot. Bonds7

About [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate

[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate (PubChem CID 18075875) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate
PubChem CID18075875
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N2O6/c1-12(17(21)19-11-13-6-8-16(25-2)9-7-13)26-18(22)14-4-3-5-15(10-14)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21)
InChIKeyXDIUQFUNSGLORF-UHFFFAOYSA-N
XLogP2.47
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381954
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065044
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18075857
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866140
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783782
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785850
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373431

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate?
The IUPAC name of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate (CID 18075875) is [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate?
The canonical SMILES for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate is COc1ccc(CNC(=O)C(C)OC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate?
The InChIKey is XDIUQFUNSGLORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-12(17(21)19-11-13-6-8-16(25-2)9-7-13)26-18(22)14-4-3-5-15(10-14)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21).
What are the key properties of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate?
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate has a molecular weight of 358.35 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 18075875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).