[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate

C18H18N2O6 — CID 33347261

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-12-6-5-8-14(20(23)24)17(12)18(22)26-11-16(21)19-10-13-7-3-4-9-15(13)25-2/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyOSNCVOJYPGPVSD-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.39
Rot. Bonds7

About [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate (PubChem CID 33347261) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
PubChem CID33347261
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-12-6-5-8-14(20(23)24)17(12)18(22)26-11-16(21)19-10-13-7-3-4-9-15(13)25-2/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyOSNCVOJYPGPVSD-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992392
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2428699
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33347999
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203446
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18201736
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650040
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536203
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate
CID 33354743
[2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate
CID 18166530
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877888
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203339

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate (CID 33347261) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate is COc1ccccc1CNC(=O)COC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The InChIKey is OSNCVOJYPGPVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-12-6-5-8-14(20(23)24)17(12)18(22)26-11-16(21)19-10-13-7-3-4-9-15(13)25-2/h3-9H,10-11H2,1-2H3,(H,19,21).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate has a molecular weight of 358.35 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 33347261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).