N-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide

C21H20N6O3 — CID 10501400

IUPACN-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(NC(C)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C21H20N6O3/c1-12(28)26-17-8-9-18(29-15-6-2-4-13(10-15)19(22)23)27-21(17)30-16-7-3-5-14(11-16)20(24)25/h2-11H,1H3,(H3,22,23)(H3,24,25)(H,26,28)
InChIKeyZNBMRULRQJAJNW-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.19
Rot. Bonds7

About N-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide

N-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide (PubChem CID 10501400) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide
PubChem CID10501400
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(NC(C)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C21H20N6O3/c1-12(28)26-17-8-9-18(29-15-6-2-4-13(10-15)19(22)23)27-21(17)30-16-7-3-5-14(11-16)20(24)25/h2-11H,1H3,(H3,22,23)(H3,24,25)(H,26,28)
InChIKeyZNBMRULRQJAJNW-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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

3-{[6-(3-Carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-2-yl]oxy}benzene-1-carboximidamide
CID 448061
4-{6-[4-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 9997816
2,6-di[3-amino-N-methyl carboxamide-(imino)methylphenoxy]-3-pyridinamine
CID 10574097
2-{3-[2,6-Bis-(3-carbamimidoyl-phenoxy)-pyridin-3-yl]-ureido}-acetamide
CID 10576002
2,6-Di[3-amino(imino)methylphenoxy]-3-pyridinamine
CID 10642387
N-{2,6-di[3-amino(imino)methylphenoxy]-3-pyridyl}methanesulfonamide
CID 10646757
4-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10665326
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-methyl-isonicotinamide
CID 10692579
2,6-Bis(3-amidinophenoxy)pyridine-4-carboxamide
CID 10786604
3-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10831506
3,3'-[3-(Trifluoromethyl)pyridine-2,6-diyldi(oxy)]bis(benzenecarboxamidine)
CID 10835646
2,6-Di[3-amino-phenyl carboxamide-(imino)methylphenoxy]-3-pyridinamine
CID 10838473

Frequently Asked Questions

What is the IUPAC name of N-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide?
The IUPAC name of N-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide (CID 10501400) is N-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide.
What is the SMILES notation for N-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide?
The canonical SMILES for N-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide is [H]/N=C(\N)c1cccc(Oc2ccc(NC(C)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1.
What is the InChIKey of N-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide?
The InChIKey is ZNBMRULRQJAJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-12(28)26-17-8-9-18(29-15-6-2-4-13(10-15)19(22)23)27-21(17)30-16-7-3-5-14(11-16)20(24)25/h2-11H,1H3,(H3,22,23)(H3,24,25)(H,26,28).
What are the key properties of N-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide?
N-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide has a molecular weight of 404.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]acetamide is sourced from PubChem (CID 10501400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).