N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide

C20H18N4O4 — CID 86055734

IUPACN'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide
SMILESNC(=NO)c1ccc2oc(CCc3cc4cc(C(N)=NO)ccc4o3)cc2c1
InChIInChI=1S/C20H18N4O4/c21-19(23-25)11-1-5-17-13(7-11)9-15(27-17)3-4-16-10-14-8-12(20(22)24-26)2-6-18(14)28-16/h1-2,5-10,25-26H,3-4H2,(H2,21,23)(H2,22,24)
InChIKeyWAABLVIKYGJNGB-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.15
Rot. Bonds5

About N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide

N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide (PubChem CID 86055734) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide
PubChem CID86055734
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC NameN'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide
SMILESNC(=NO)c1ccc2oc(CCc3cc4cc(C(N)=NO)ccc4o3)cc2c1
InChIInChI=1S/C20H18N4O4/c21-19(23-25)11-1-5-17-13(7-11)9-15(27-17)3-4-16-10-14-8-12(20(22)24-26)2-6-18(14)28-16/h1-2,5-10,25-26H,3-4H2,(H2,21,23)(H2,22,24)
InChIKeyWAABLVIKYGJNGB-UHFFFAOYSA-N
XLogP3.15
TPSA143.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.15
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride
CID 54601643
2-propyl-1-benzofuran-5-amine
CID 22132951
methyl 2-(nitrosomethyl)-1-benzofuran-5-carboxylate
CID 90888890
N'-hydroxy-4-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 135407879
N'-hydroxyquinoline-6-carboximidamide
CID 59214181
N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide
CID 2821550
1-[2-(1-benzofuran-2-yl)ethyl]-1-hydroxyurea
CID 57051691
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 135899486
3-fluoro-N',4-dihydroxybenzenecarboximidamide
CID 135741555
methyl 2-[2-(6-methoxycarbonyl-1-benzofuran-2-yl)ethyl]-1-benzofuran-6-carboxylate
CID 23655159
4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
CID 102666797

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide?
The IUPAC name of N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide (CID 86055734) is N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide is NC(=NO)c1ccc2oc(CCc3cc4cc(C(N)=NO)ccc4o3)cc2c1.
What is the InChIKey of N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide?
The InChIKey is WAABLVIKYGJNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c21-19(23-25)11-1-5-17-13(7-11)9-15(27-17)3-4-16-10-14-8-12(20(22)24-26)2-6-18(14)28-16/h1-2,5-10,25-26H,3-4H2,(H2,21,23)(H2,22,24).
What are the key properties of N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide?
N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide has a molecular weight of 378.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 86055734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).