2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate

C11H15N3O6 — CID 13455673

IUPAC2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate
SMILESCOc1ccc(OCCO[N+](=O)[O-])cc1NC(=O)CN
InChIInChI=1S/C11H15N3O6/c1-18-10-3-2-8(19-4-5-20-14(16)17)6-9(10)13-11(15)7-12/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
InChIKeyIDPWBBPUZNDSKZ-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.18
Rot. Bonds8

About 2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate

2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate (PubChem CID 13455673) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate.

Molecular Properties

Compound Name2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate
PubChem CID13455673
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate
SMILESCOc1ccc(OCCO[N+](=O)[O-])cc1NC(=O)CN
InChIInChI=1S/C11H15N3O6/c1-18-10-3-2-8(19-4-5-20-14(16)17)6-9(10)13-11(15)7-12/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
InChIKeyIDPWBBPUZNDSKZ-UHFFFAOYSA-N
XLogP0.18
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate
CID 70489760
N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenoxy)propanamide
CID 17034633
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 676177
1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate
CID 70489856
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
N-(2,5-dimethoxyphenyl)-2-(3-methoxyphenoxy)acetamide
CID 19204029
N-(2,5-dimethoxyphenyl)-2-(4-propoxyanilino)acetamide
CID 54820345
2-(2-aminoethoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 79464169
2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium
CID 9252441
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770646

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate?
The IUPAC name of 2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate (CID 13455673) is 2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate.
What is the SMILES notation for 2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate?
The canonical SMILES for 2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate is COc1ccc(OCCO[N+](=O)[O-])cc1NC(=O)CN.
What is the InChIKey of 2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate?
The InChIKey is IDPWBBPUZNDSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6/c1-18-10-3-2-8(19-4-5-20-14(16)17)6-9(10)13-11(15)7-12/h2-3,6H,4-5,7,12H2,1H3,(H,13,15).
What are the key properties of 2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate?
2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate has a molecular weight of 285.26 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate is sourced from PubChem (CID 13455673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).