2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid

C12H16N4O4 — CID 66189802

IUPAC2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid
SMILESCOc1ccc(OC)c(C(NCCN=[N+]=[N-])C(=O)O)c1
InChIInChI=1S/C12H16N4O4/c1-19-8-3-4-10(20-2)9(7-8)11(12(17)18)14-5-6-15-16-13/h3-4,7,11,14H,5-6H2,1-2H3,(H,17,18)
InChIKeyILZYNQKYEUNNQO-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.73
Rot. Bonds8

About 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid

2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid (PubChem CID 66189802) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid
PubChem CID66189802
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid
SMILESCOc1ccc(OC)c(C(NCCN=[N+]=[N-])C(=O)O)c1
InChIInChI=1S/C12H16N4O4/c1-19-8-3-4-10(20-2)9(7-8)11(12(17)18)14-5-6-15-16-13/h3-4,7,11,14H,5-6H2,1-2H3,(H,17,18)
InChIKeyILZYNQKYEUNNQO-UHFFFAOYSA-N
XLogP1.73
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid
CID 66188630
2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile
CID 66191166
2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 60997863
2-(2-azidoethylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
CID 114843792
2-(2-azidoethylamino)-2-(4-hydroxyphenyl)acetic acid
CID 66189404
2-(3-azidopropylamino)-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 66167007
2-(2,5-dimethoxyphenyl)-2-(methylamino)acetamide
CID 60795865
2-(5-bromo-2-methoxyphenyl)-2-(ethylamino)acetic acid
CID 43753884
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403
2-[1-(2,5-dimethoxyphenyl)ethylamino]ethyl carbamate
CID 83210108
2-(2,5-dimethoxyphenyl)-2-(4-methanehydrazonoylanilino)acetic acid
CID 151596409
2-[1-(2,5-dimethoxyphenyl)ethoxy]acetic acid
CID 112514494

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid?
The IUPAC name of 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid (CID 66189802) is 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid?
The canonical SMILES for 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid is COc1ccc(OC)c(C(NCCN=[N+]=[N-])C(=O)O)c1.
What is the InChIKey of 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid?
The InChIKey is ILZYNQKYEUNNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-19-8-3-4-10(20-2)9(7-8)11(12(17)18)14-5-6-15-16-13/h3-4,7,11,14H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid?
2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 66189802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).