4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide

C20H19N5O4 — CID 87574257

IUPAC4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(Oc2cc(N)cc(Oc3ccc(/C(N)=N/O)cc3)c2)cc1
InChIInChI=1S/C20H19N5O4/c21-14-9-17(28-15-5-1-12(2-6-15)19(22)24-26)11-18(10-14)29-16-7-3-13(4-8-16)20(23)25-27/h1-11,26-27H,21H2,(H2,22,24)(H2,23,25)
InChIKeyXWBKQOLYIIQSKN-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.04
Rot. Bonds6

About 4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide

4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 87574257) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide
PubChem CID87574257
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(Oc2cc(N)cc(Oc3ccc(/C(N)=N/O)cc3)c2)cc1
InChIInChI=1S/C20H19N5O4/c21-14-9-17(28-15-5-1-12(2-6-15)19(22)24-26)11-18(10-14)29-16-7-3-13(4-8-16)20(23)25-27/h1-11,26-27H,21H2,(H2,22,24)(H2,23,25)
InChIKeyXWBKQOLYIIQSKN-UHFFFAOYSA-N
XLogP3.04
TPSA161.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

4-(3,5-dichlorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 43621964
N'-hydroxy-4-(4-methoxyphenoxy)benzenecarboximidamide
CID 43188223
4-(4-ethoxyphenoxy)-N'-hydroxybenzenecarboximidamide
CID 43188257
N,N-diethyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzamide
CID 91285588
N'-hydroxy-4-[4-(2-hydroxyethyl)phenoxy]benzenecarboximidamide
CID 107708950
N'-hydroxy-4-methoxybenzenecarboximidamide
CID 5374066
N'-hydroxy-4-(3-propan-2-ylphenoxy)benzenecarboximidamide
CID 43111282
N'-hydroxy-4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]methoxy]benzenecarboximidamide
CID 89475792
N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
CID 123536479
1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid
CID 91075205
N'-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide
CID 116801466
4-(3-amino-5-ethoxyphenoxy)benzamide
CID 80748930

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide (CID 87574257) is 4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1ccc(Oc2cc(N)cc(Oc3ccc(/C(N)=N/O)cc3)c2)cc1.
What is the InChIKey of 4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is XWBKQOLYIIQSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c21-14-9-17(28-15-5-1-12(2-6-15)19(22)24-26)11-18(10-14)29-16-7-3-13(4-8-16)20(23)25-27/h1-11,26-27H,21H2,(H2,22,24)(H2,23,25).
What are the key properties of 4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide?
4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 393.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 87574257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).