2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate

C12H15N4O4- — CID 23569694

IUPAC2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate
SMILESCOc1ccc(NC(C)=O)cc1/N=N/N(C)CC(=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-8(17)13-9-4-5-11(20-3)10(6-9)14-15-16(2)7-12(18)19/h4-6H,7H2,1-3H3,(H,13,17)(H,18,19)/p-1/b15-14+
InChIKeyCGEVNCIPARMUGZ-CCEZHUSRSA-M
MW279.28 g/mol
LogP0.33
Rot. Bonds6

About 2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate

2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate (PubChem CID 23569694) has the molecular formula C12H15N4O4- and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate.

Molecular Properties

Compound Name2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate
PubChem CID23569694
Molecular FormulaC12H15N4O4-
Molecular Weight279.28 g/mol
Exact Mass279.11
IUPAC Name2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate
SMILESCOc1ccc(NC(C)=O)cc1/N=N/N(C)CC(=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-8(17)13-9-4-5-11(20-3)10(6-9)14-15-16(2)7-12(18)19/h4-6H,7H2,1-3H3,(H,13,17)(H,18,19)/p-1/b15-14+
InChIKeyCGEVNCIPARMUGZ-CCEZHUSRSA-M
XLogP0.33
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid
CID 154345830
N-[3-(hydroxymethyl)-4-methoxyphenyl]acetamide
CID 82469130
2-(5-acetamido-2-methoxyphenyl)acetamide
CID 82494406
(E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate
CID 7452463
CID 170845215
CID 170845215
N-(4-methoxy-3-methylsulfanylphenyl)acetamide
CID 593064
N-[3-(2-bromoacetyl)-4-methoxyphenyl]acetamide
CID 82489606
N-(4-acetyl-3-methoxyphenyl)acetamide
CID 13221159
5-acetamido-2-methoxybenzenesulfinic acid
CID 23466770
N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081
N-[4-(3-formyl-4-methoxyphenyl)phenyl]acetamide
CID 58902871
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate?
The IUPAC name of 2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate (CID 23569694) is 2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate.
What is the SMILES notation for 2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate?
The canonical SMILES for 2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate is COc1ccc(NC(C)=O)cc1/N=N/N(C)CC(=O)[O-].
What is the InChIKey of 2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate?
The InChIKey is CGEVNCIPARMUGZ-CCEZHUSRSA-M. The full InChI is InChI=1S/C12H16N4O4/c1-8(17)13-9-4-5-11(20-3)10(6-9)14-15-16(2)7-12(18)19/h4-6H,7H2,1-3H3,(H,13,17)(H,18,19)/p-1/b15-14+.
What are the key properties of 2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate?
2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate has a molecular weight of 279.28 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-acetamido-2-methoxyphenyl)diazenyl]-methylamino]acetate is sourced from PubChem (CID 23569694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).