[2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate

C18H21N5O4 — CID 164909063

IUPAC[2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N
InChIInChI=1S/C18H21N5O4/c1-18(2,3)17(25)26-10-15(24)27-13-7-5-4-6-11(13)22-23-12-8-9-14(19)21-16(12)20/h4-9H,10H2,1-3H3,(H4,19,20,21)/b23-22+
InChIKeyWWECTWNTICFANE-GHVJWSGMSA-N
MW371.40 g/mol
LogP3.16
Rot. Bonds5

About [2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate

[2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 164909063) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is [2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate
PubChem CID164909063
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name[2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N
InChIInChI=1S/C18H21N5O4/c1-18(2,3)17(25)26-10-15(24)27-13-7-5-4-6-11(13)22-23-12-8-9-14(19)21-16(12)20/h4-9H,10H2,1-3H3,(H4,19,20,21)/b23-22+
InChIKeyWWECTWNTICFANE-GHVJWSGMSA-N
XLogP3.16
TPSA142.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate (CID 164909063) is [2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N.
What is the InChIKey of [2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate?
The InChIKey is WWECTWNTICFANE-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-18(2,3)17(25)26-10-15(24)27-13-7-5-4-6-11(13)22-23-12-8-9-14(19)21-16(12)20/h4-9H,10H2,1-3H3,(H4,19,20,21)/b23-22+.
What are the key properties of [2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate?
[2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 371.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 164909063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).