2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide

C20H18N6O3 — CID 10548429

IUPAC2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(C(N)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C20H18N6O3/c21-17(22)11-3-1-5-13(9-11)28-16-8-7-15(19(25)27)20(26-16)29-14-6-2-4-12(10-14)18(23)24/h1-10H,(H3,21,22)(H3,23,24)(H2,25,27)
InChIKeyAHGDYLUQZBUCBX-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.33
Rot. Bonds7

About 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide

2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide (PubChem CID 10548429) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide
PubChem CID10548429
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(C(N)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C20H18N6O3/c21-17(22)11-3-1-5-13(9-11)28-16-8-7-15(19(25)27)20(26-16)29-14-6-2-4-12(10-14)18(23)24/h1-10H,(H3,21,22)(H3,23,24)(H2,25,27)
InChIKeyAHGDYLUQZBUCBX-UHFFFAOYSA-N
XLogP2.33
TPSA174.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.33
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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Related Compounds

2-[3-(Trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 11837154
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid ethyl ester
CID 10526100
2,6-Bis-(3-carbamimidoyl-phenoxy)-nicotinic acid
CID 10596601
4-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10665326
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-methyl-nicotinamide
CID 10692578
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-methyl-isonicotinamide
CID 10692579
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-carbamoylmethyl-nicotinamide
CID 10694720
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid
CID 10715476
2,6-Bis-(3-carbamimidoyl-phenoxy)-N,N-dimethyl-nicotinamide
CID 10764466
2,6-Bis(3-amidinophenoxy)pyridine-4-carboxamide
CID 10786604
2,6-Bis-(3-carbamimidoyl-phenoxy)-nicotinic acid ethyl ester
CID 10788206
3-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10831506

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide (CID 10548429) is 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide is [H]/N=C(\N)c1cccc(Oc2ccc(C(N)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1.
What is the InChIKey of 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide?
The InChIKey is AHGDYLUQZBUCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c21-17(22)11-3-1-5-13(9-11)28-16-8-7-15(19(25)27)20(26-16)29-14-6-2-4-12(10-14)18(23)24/h1-10H,(H3,21,22)(H3,23,24)(H2,25,27).
What are the key properties of 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide?
2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 2.33, 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)pyridine-3-carboxamide is sourced from PubChem (CID 10548429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).