2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate

C12H17N3O6 — CID 70489760

IUPAC2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate
SMILESCOc1ccc(OCCO[N+](=O)[O-])cc1NC(=O)CCN
InChIInChI=1S/C12H17N3O6/c1-19-11-3-2-9(20-6-7-21-15(17)18)8-10(11)14-12(16)4-5-13/h2-3,8H,4-7,13H2,1H3,(H,14,16)
InChIKeyQBXQCNUMWMBMKK-UHFFFAOYSA-N
MW299.28 g/mol
LogP0.57
Rot. Bonds9

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

2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate (PubChem CID 70489760) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate.

Molecular Properties

Compound Name2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate
PubChem CID70489760
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate
SMILESCOc1ccc(OCCO[N+](=O)[O-])cc1NC(=O)CCN
InChIInChI=1S/C12H17N3O6/c1-19-11-3-2-9(20-6-7-21-15(17)18)8-10(11)14-12(16)4-5-13/h2-3,8H,4-7,13H2,1H3,(H,14,16)
InChIKeyQBXQCNUMWMBMKK-UHFFFAOYSA-N
XLogP0.57
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.57
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-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate
CID 13455673
3-amino-N-(2-ethoxy-5-methoxyphenyl)propanamide
CID 119318009
N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenoxy)propanamide
CID 17034633
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
3-amino-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propanamide
CID 43703754
N-(2-methoxy-5-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 19181026
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
N-(2,5-dimethoxyphenyl)-2-(3-methoxyphenoxy)acetamide
CID 19204029
2-(2-aminoethoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 79464169
1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate
CID 70489856
3-amino-N-(2-iodo-5-methoxyphenyl)propanamide
CID 119307883

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate?
The IUPAC name of 2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate (CID 70489760) is 2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate.
What is the SMILES notation for 2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate?
The canonical SMILES for 2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate is COc1ccc(OCCO[N+](=O)[O-])cc1NC(=O)CCN.
What is the InChIKey of 2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate?
The InChIKey is QBXQCNUMWMBMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-19-11-3-2-9(20-6-7-21-15(17)18)8-10(11)14-12(16)4-5-13/h2-3,8H,4-7,13H2,1H3,(H,14,16).
What are the key properties of 2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate?
2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate has a molecular weight of 299.28 g/mol, XLogP of 0.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate is sourced from PubChem (CID 70489760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).