2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide

C21H20N6O3 — CID 10692579

IUPAC2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide
SMILES[H]/N=C(\N)c1cccc(Oc2cc(C(=O)NC)cc(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C21H20N6O3/c1-26-21(28)14-10-17(29-15-6-2-4-12(8-15)19(22)23)27-18(11-14)30-16-7-3-5-13(9-16)20(24)25/h2-11H,1H3,(H3,22,23)(H3,24,25)(H,26,28)
InChIKeyLXBBMGAPPDOCAP-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.59
Rot. Bonds7

About 2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide

2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide (PubChem CID 10692579) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide
PubChem CID10692579
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide
SMILES[H]/N=C(\N)c1cccc(Oc2cc(C(=O)NC)cc(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C21H20N6O3/c1-26-21(28)14-10-17(29-15-6-2-4-12(8-15)19(22)23)27-18(11-14)30-16-7-3-5-13(9-16)20(24)25/h2-11H,1H3,(H3,22,23)(H3,24,25)(H,26,28)
InChIKeyLXBBMGAPPDOCAP-UHFFFAOYSA-N
XLogP2.59
TPSA160.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide?
The IUPAC name of 2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide (CID 10692579) is 2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide?
The canonical SMILES for 2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide is [H]/N=C(\N)c1cccc(Oc2cc(C(=O)NC)cc(Oc3cccc(/C(N)=N/[H])c3)n2)c1.
What is the InChIKey of 2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide?
The InChIKey is LXBBMGAPPDOCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-26-21(28)14-10-17(29-15-6-2-4-12(8-15)19(22)23)27-18(11-14)30-16-7-3-5-13(9-16)20(24)25/h2-11H,1H3,(H3,22,23)(H3,24,25)(H,26,28).
What are the key properties of 2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide?
2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.59, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-carbamimidoylphenoxy)-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 10692579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).