2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide

C22H22N6O3 — CID 10764466

IUPAC2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(C(=O)N(C)C)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C22H22N6O3/c1-28(2)22(29)17-9-10-18(30-15-7-3-5-13(11-15)19(23)24)27-21(17)31-16-8-4-6-14(12-16)20(25)26/h3-12H,1-2H3,(H3,23,24)(H3,25,26)
InChIKeyYZZGIFYOGPXJKP-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.94
Rot. Bonds7

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

2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide (PubChem CID 10764466) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide
PubChem CID10764466
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(C(=O)N(C)C)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C22H22N6O3/c1-28(2)22(29)17-9-10-18(30-15-7-3-5-13(11-15)19(23)24)27-21(17)31-16-8-4-6-14(12-16)20(25)26/h3-12H,1-2H3,(H3,23,24)(H3,25,26)
InChIKeyYZZGIFYOGPXJKP-UHFFFAOYSA-N
XLogP2.94
TPSA151.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.94
H-Bond Donors ≤ 54
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,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide (CID 10764466) is 2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide is [H]/N=C(\N)c1cccc(Oc2ccc(C(=O)N(C)C)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1.
What is the InChIKey of 2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is YZZGIFYOGPXJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-28(2)22(29)17-9-10-18(30-15-7-3-5-13(11-15)19(23)24)27-21(17)31-16-8-4-6-14(12-16)20(25)26/h3-12H,1-2H3,(H3,23,24)(H3,25,26).
What are the key properties of 2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide?
2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-carbamimidoylphenoxy)-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 10764466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).