N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide

C12H17N3O5 — CID 119406208

IUPACN-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
SMILESCOc1cc(OCC(=O)NCCCN)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-19-11-7-9(3-4-10(11)15(17)18)20-8-12(16)14-6-2-5-13/h3-4,7H,2,5-6,8,13H2,1H3,(H,14,16)
InChIKeyMSAXUXKJGCJNMJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.45
Rot. Bonds8

About N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide

N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide (PubChem CID 119406208) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
PubChem CID119406208
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC NameN-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
SMILESCOc1cc(OCC(=O)NCCCN)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-19-11-7-9(3-4-10(11)15(17)18)20-8-12(16)14-6-2-5-13/h3-4,7H,2,5-6,8,13H2,1H3,(H,14,16)
InChIKeyMSAXUXKJGCJNMJ-UHFFFAOYSA-N
XLogP0.45
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxy-4-nitrophenoxy)-N-(2-phenylethyl)acetamide
CID 48845561
N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 120507649
2-(3-methoxy-4-nitrophenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 48850427
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
N-[(2,5-diethylphenyl)methyl]-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 100517226
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid
CID 119187912
2-(3-methoxy-4-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119534991
N-(2-aminoethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119384116
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 119225842
N-(4-ethoxyphenyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 30156792
3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700763
2-(3-methoxy-4-nitrophenoxy)-N-(2-methylphenyl)acetamide
CID 30156679

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide?
The IUPAC name of N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide (CID 119406208) is N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide?
The canonical SMILES for N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide is COc1cc(OCC(=O)NCCCN)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide?
The InChIKey is MSAXUXKJGCJNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-19-11-7-9(3-4-10(11)15(17)18)20-8-12(16)14-6-2-5-13/h3-4,7H,2,5-6,8,13H2,1H3,(H,14,16).
What are the key properties of N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide?
N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide has a molecular weight of 283.28 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide is sourced from PubChem (CID 119406208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).