[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate

C18H18N2O6 — CID 7770411

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6/c1-19(11-14-5-3-2-4-6-14)17(21)12-26-18(22)13-25-16-9-7-15(8-10-16)20(23)24/h2-10H,11-13H2,1H3
InChIKeyWZPHUOJFAJTOPM-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.18
Rot. Bonds8

About [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate (PubChem CID 7770411) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
PubChem CID7770411
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6/c1-19(11-14-5-3-2-4-6-14)17(21)12-26-18(22)13-25-16-9-7-15(8-10-16)20(23)24/h2-10H,11-13H2,1H3
InChIKeyWZPHUOJFAJTOPM-UHFFFAOYSA-N
XLogP2.18
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.18
H-Bond Donors ≤ 50
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-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132228
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 8954483
N-benzyl-2-(4-nitrophenoxy)-N-phenylacetamide
CID 41161693
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 9457877
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 2381043
[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 8575019
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-phenylacetate
CID 55319362
[2-[benzyl(methyl)amino]-2-oxoethyl] propanoate
CID 57155799
N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide
CID 48845505
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678279
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 9139034
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 2534565

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate (CID 7770411) is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate is CN(Cc1ccccc1)C(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The InChIKey is WZPHUOJFAJTOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-19(11-14-5-3-2-4-6-14)17(21)12-26-18(22)13-25-16-9-7-15(8-10-16)20(23)24/h2-10H,11-13H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate has a molecular weight of 358.35 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7770411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).