ethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate

C22H21N5O4 — CID 10526100

IUPACethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate
SMILES[H]/N=C(\N)c1cccc(Oc2cc(C(=O)OCC)cc(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C22H21N5O4/c1-2-29-22(28)15-11-18(30-16-7-3-5-13(9-16)20(23)24)27-19(12-15)31-17-8-4-6-14(10-17)21(25)26/h3-12H,2H2,1H3,(H3,23,24)(H3,25,26)
InChIKeyZCRCATCUHFHFSU-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.41
Rot. Bonds8

About ethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate

ethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate (PubChem CID 10526100) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is ethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate
PubChem CID10526100
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Nameethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate
SMILES[H]/N=C(\N)c1cccc(Oc2cc(C(=O)OCC)cc(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C22H21N5O4/c1-2-29-22(28)15-11-18(30-16-7-3-5-13(9-16)20(23)24)27-19(12-15)31-17-8-4-6-14(10-17)21(25)26/h3-12H,2H2,1H3,(H3,23,24)(H3,25,26)
InChIKeyZCRCATCUHFHFSU-UHFFFAOYSA-N
XLogP3.41
TPSA157.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate?
The IUPAC name of ethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate (CID 10526100) is ethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate?
The canonical SMILES for ethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate is [H]/N=C(\N)c1cccc(Oc2cc(C(=O)OCC)cc(Oc3cccc(/C(N)=N/[H])c3)n2)c1.
What is the InChIKey of ethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate?
The InChIKey is ZCRCATCUHFHFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-2-29-22(28)15-11-18(30-16-7-3-5-13(9-16)20(23)24)27-19(12-15)31-17-8-4-6-14(10-17)21(25)26/h3-12H,2H2,1H3,(H3,23,24)(H3,25,26).
What are the key properties of ethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate?
ethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 3.41, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylate is sourced from PubChem (CID 10526100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).