N'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide

C21H20N12O4 — CID 135699256

IUPACN'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N/N=C/c1ccccc1O)c1nonc1NCNc1nonc1/C(N)=N\N=C\c1ccccc1O
InChIInChI=1S/C21H20N12O4/c22-18(28-26-9-12-5-1-3-7-14(12)34)16-20(32-36-30-16)24-11-25-21-17(31-37-33-21)19(23)29-27-10-13-6-2-4-8-15(13)35/h1-10,34-35H,11H2,(H2,22,28)(H2,23,29)(H,24,32)(H,25,33)/b26-9+,27-10+
InChIKeyNDDNJOIBDROFPF-AGGYBRLQSA-N
MW504.47 g/mol
LogP0.82
Rot. Bonds10

About N'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135699256) has the molecular formula C21H20N12O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is N'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135699256
Molecular FormulaC21H20N12O4
Molecular Weight504.47 g/mol
Exact Mass504.17
IUPAC NameN'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N/N=C/c1ccccc1O)c1nonc1NCNc1nonc1/C(N)=N\N=C\c1ccccc1O
InChIInChI=1S/C21H20N12O4/c22-18(28-26-9-12-5-1-3-7-14(12)34)16-20(32-36-30-16)24-11-25-21-17(31-37-33-21)19(23)29-27-10-13-6-2-4-8-15(13)35/h1-10,34-35H,11H2,(H2,22,28)(H2,23,29)(H,24,32)(H,25,33)/b26-9+,27-10+
InChIKeyNDDNJOIBDROFPF-AGGYBRLQSA-N
XLogP0.82
TPSA243.84 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 50.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 135699256) is N'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N/N=C/c1ccccc1O)c1nonc1NCNc1nonc1/C(N)=N\N=C\c1ccccc1O.
What is the InChIKey of N'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is NDDNJOIBDROFPF-AGGYBRLQSA-N. The full InChI is InChI=1S/C21H20N12O4/c22-18(28-26-9-12-5-1-3-7-14(12)34)16-20(32-36-30-16)24-11-25-21-17(31-37-33-21)19(23)29-27-10-13-6-2-4-8-15(13)35/h1-10,34-35H,11H2,(H2,22,28)(H2,23,29)(H,24,32)(H,25,33)/b26-9+,27-10+.
What are the key properties of N'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 504.47 g/mol, XLogP of 0.82, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[[[4-[(E)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135699256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).