N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide

C13H16N4O2 — CID 109374420

IUPACN'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C13H16N4O2/c14-13(16-18)11-2-4-12(5-3-11)19-9-1-7-17-8-6-15-10-17/h2-6,8,10,18H,1,7,9H2,(H2,14,16)
InChIKeyGLJSBXBKSWQXGO-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.45
Rot. Bonds6

About N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide

N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide (PubChem CID 109374420) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide
PubChem CID109374420
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C13H16N4O2/c14-13(16-18)11-2-4-12(5-3-11)19-9-1-7-17-8-6-15-10-17/h2-6,8,10,18H,1,7,9H2,(H2,14,16)
InChIKeyGLJSBXBKSWQXGO-UHFFFAOYSA-N
XLogP1.45
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-3-(3-imidazol-1-ylpropoxy)-5-methoxybenzenecarboximidamide
CID 103567567
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
N'-hydroxy-4-[5-[4-[5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 149151773
2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 104601036
[[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea
CID 168535452
1-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 54961343
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
1-[4-(4-chlorophenoxy)butyl]imidazole
CID 2843495
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577
N'-hydroxy-4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]methoxy]benzenecarboximidamide
CID 89475792
N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
CID 123536479
4-(5-fluoropentoxy)-N'-hydroxybenzenecarboximidamide
CID 114280249

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide (CID 109374420) is N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide is N/C(=N/O)c1ccc(OCCCn2ccnc2)cc1.
What is the InChIKey of N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide?
The InChIKey is GLJSBXBKSWQXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c14-13(16-18)11-2-4-12(5-3-11)19-9-1-7-17-8-6-15-10-17/h2-6,8,10,18H,1,7,9H2,(H2,14,16).
What are the key properties of N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide?
N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide has a molecular weight of 260.30 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide is sourced from PubChem (CID 109374420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).