N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide

C12H14N4O — CID 24708897

IUPACN'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide
SMILESCc1nccn1Cc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C12H14N4O/c1-9-14-5-6-16(9)8-10-3-2-4-11(7-10)12(13)15-17/h2-7,17H,8H2,1H3,(H2,13,15)
InChIKeyQQURAOYKXMSQHX-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.33
Rot. Bonds3

About N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide

N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide (PubChem CID 24708897) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide
PubChem CID24708897
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC NameN'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide
SMILESCc1nccn1Cc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C12H14N4O/c1-9-14-5-6-16(9)8-10-3-2-4-11(7-10)12(13)15-17/h2-7,17H,8H2,1H3,(H2,13,15)
InChIKeyQQURAOYKXMSQHX-UHFFFAOYSA-N
XLogP1.33
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-hydroxy-3-(pyrazol-1-ylmethyl)benzenecarboximidamide
CID 24695013
N'-hydroxy-3-[(3-methylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 77037603
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 57368832
1-benzyl-2-methylimidazole
CID 158634472
1-[(3-fluorophenyl)methyl]-N'-hydroxyimidazole-2-carboximidamide
CID 136954290
3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24695733
3-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 11177501
3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 91192359
2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111052962
1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111052907
N'-hydroxy-3-(morpholin-4-ylmethyl)benzenecarboximidamide
CID 24694925
N'-hydroxy-3-[[methyl-(5-methyl-2-pyridinyl)amino]methyl]benzenecarboximidamide
CID 76979072

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide (CID 24708897) is N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide is Cc1nccn1Cc1cccc(/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide?
The InChIKey is QQURAOYKXMSQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-9-14-5-6-16(9)8-10-3-2-4-11(7-10)12(13)15-17/h2-7,17H,8H2,1H3,(H2,13,15).
What are the key properties of N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide?
N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide has a molecular weight of 230.27 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 24708897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).