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

C18H18N2O6 — CID 18075857

IUPAC[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6/c1-12(17(21)19-11-13-7-9-14(25-2)10-8-13)26-18(22)15-5-3-4-6-16(15)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21)
InChIKeyOKCQGXMANFRYGC-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.47
Rot. Bonds7

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

[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate (PubChem CID 18075857) 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] 2-nitrobenzoate.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
PubChem CID18075857
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6/c1-12(17(21)19-11-13-7-9-14(25-2)10-8-13)26-18(22)15-5-3-4-6-16(15)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21)
InChIKeyOKCQGXMANFRYGC-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

[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148855
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148869
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381954
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 18075875
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 40576521
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786153
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786151
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18148905
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The IUPAC name of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate (CID 18075857) is [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate is COc1ccc(CNC(=O)C(C)OC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The InChIKey is OKCQGXMANFRYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-12(17(21)19-11-13-7-9-14(25-2)10-8-13)26-18(22)15-5-3-4-6-16(15)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] 2-nitrobenzoate?
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-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] 2-nitrobenzoate is sourced from PubChem (CID 18075857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).