[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate

C16H21N3O7 — CID 9457877

IUPAC[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESCCCNC(=O)CN(C)C(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O7/c1-3-8-17-14(20)9-18(2)15(21)10-26-16(22)11-25-13-6-4-12(5-7-13)19(23)24/h4-7H,3,8-11H2,1-2H3,(H,17,20)
InChIKeyARKGHESLXQXQDP-UHFFFAOYSA-N
MW367.36 g/mol
LogP0.50
Rot. Bonds10

About [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate

[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate (PubChem CID 9457877) has the molecular formula C16H21N3O7 and a molecular weight of 367.36 g/mol. Its IUPAC name is [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
PubChem CID9457877
Molecular FormulaC16H21N3O7
Molecular Weight367.36 g/mol
Exact Mass367.14
IUPAC Name[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESCCCNC(=O)CN(C)C(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O7/c1-3-8-17-14(20)9-18(2)15(21)10-26-16(22)11-25-13-6-4-12(5-7-13)19(23)24/h4-7H,3,8-11H2,1-2H3,(H,17,20)
InChIKeyARKGHESLXQXQDP-UHFFFAOYSA-N
XLogP0.50
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 9458350
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598708
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770411
N-methyl-4-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7780191
N-cyclopropyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]acetamide
CID 27015551
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7769987
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 8954483
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578797
N-(3-ethoxypropyl)-2-(4-nitrophenoxy)acetamide
CID 27680554
N-(2-acetamidoethyl)-2-(4-nitrophenoxy)acetamide
CID 41161661
N-(3-methoxyphenyl)-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]acetamide
CID 9012039
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 8808957

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate (CID 9457877) is [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate is CCCNC(=O)CN(C)C(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The InChIKey is ARKGHESLXQXQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O7/c1-3-8-17-14(20)9-18(2)15(21)10-26-16(22)11-25-13-6-4-12(5-7-13)19(23)24/h4-7H,3,8-11H2,1-2H3,(H,17,20).
What are the key properties of [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate has a molecular weight of 367.36 g/mol, XLogP of 0.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 9457877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).