N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide

C15H16N4O4 — CID 123536479

IUPACN'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
SMILESNC(=NO)c1ccc(OCOc2ccc(C(N)=NO)cc2)cc1
InChIInChI=1S/C15H16N4O4/c16-14(18-20)10-1-5-12(6-2-10)22-9-23-13-7-3-11(4-8-13)15(17)19-21/h1-8,20-21H,9H2,(H2,16,18)(H2,17,19)
InChIKeyPCQNDPPPRXKZTO-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.29
Rot. Bonds6

About N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide

N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide (PubChem CID 123536479) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
PubChem CID123536479
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC NameN'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
SMILESNC(=NO)c1ccc(OCOc2ccc(C(N)=NO)cc2)cc1
InChIInChI=1S/C15H16N4O4/c16-14(18-20)10-1-5-12(6-2-10)22-9-23-13-7-3-11(4-8-13)15(17)19-21/h1-8,20-21H,9H2,(H2,16,18)(H2,17,19)
InChIKeyPCQNDPPPRXKZTO-UHFFFAOYSA-N
XLogP1.29
TPSA135.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]methoxy]benzenecarboximidamide
CID 89475792
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
N'-hydroxy-4-prop-2-enoxybenzenecarboximidamide
CID 54847256
4-(4-ethoxyphenoxy)-N'-hydroxybenzenecarboximidamide
CID 43188257
N'-hydroxy-4-(3-methoxypropoxy)benzenecarboximidamide
CID 76883900
4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
CID 142380100
4-(5-fluoropentoxy)-N'-hydroxybenzenecarboximidamide
CID 114280249
N'-hydroxy-4-methoxybenzenecarboximidamide
CID 5374066
4-[(4-ethoxyphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 24690580
N'-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzenecarboximidamide
CID 61301378
N'-hydroxy-4-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 113326452

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide (CID 123536479) is N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide is NC(=NO)c1ccc(OCOc2ccc(C(N)=NO)cc2)cc1.
What is the InChIKey of N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide?
The InChIKey is PCQNDPPPRXKZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c16-14(18-20)10-1-5-12(6-2-10)22-9-23-13-7-3-11(4-8-13)15(17)19-21/h1-8,20-21H,9H2,(H2,16,18)(H2,17,19).
What are the key properties of N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide?
N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide has a molecular weight of 316.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide is sourced from PubChem (CID 123536479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).