N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide

C13H18N2O3 — CID 114483290

IUPACN'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1COC1CCOC1
InChIInChI=1S/C13H18N2O3/c1-9-6-10(13(14)15-16)2-3-11(9)7-18-12-4-5-17-8-12/h2-3,6,12,16H,4-5,7-8H2,1H3,(H2,14,15)
InChIKeyFMADFYLRXOLVOI-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.40
Rot. Bonds4

About N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide

N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide (PubChem CID 114483290) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide
PubChem CID114483290
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1COC1CCOC1
InChIInChI=1S/C13H18N2O3/c1-9-6-10(13(14)15-16)2-3-11(9)7-18-12-4-5-17-8-12/h2-3,6,12,16H,4-5,7-8H2,1H3,(H2,14,15)
InChIKeyFMADFYLRXOLVOI-UHFFFAOYSA-N
XLogP1.40
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.40
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

3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide
CID 114483792
N'-hydroxy-4-[(3-methoxycyclohexyl)oxymethyl]-3-methylbenzenecarboximidamide
CID 114483299
N'-hydroxy-3-methyl-4-[(2-methylcyclohexyl)oxymethyl]benzenecarboximidamide
CID 114483225
N'-hydroxy-4-(oxan-4-yloxymethyl)benzenecarboximidamide
CID 59504749
N'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 54976809
3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
CID 114481616
N'-hydroxy-3-methyl-4-(4-methylpentoxymethyl)benzenecarboximidamide
CID 114483258
N'-hydroxy-3-methyl-4-(propoxymethyl)benzenecarboximidamide
CID 114483267
N'-hydroxy-4-(oxolan-3-yloxy)benzenecarboximidamide
CID 76999043
N'-hydroxy-4-methyl-3-(oxan-3-yloxy)benzenecarboximidamide
CID 107656852
N'-hydroxy-3-methyl-4-(4-methylpentan-2-yloxymethyl)benzenecarboximidamide
CID 114483234
3-fluoro-N'-hydroxy-4-[(4-methylcyclohexyl)oxymethyl]benzenecarboximidamide
CID 24692373

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide (CID 114483290) is N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1COC1CCOC1.
What is the InChIKey of N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide?
The InChIKey is FMADFYLRXOLVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-6-10(13(14)15-16)2-3-11(9)7-18-12-4-5-17-8-12/h2-3,6,12,16H,4-5,7-8H2,1H3,(H2,14,15).
What are the key properties of N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide?
N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide has a molecular weight of 250.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide is sourced from PubChem (CID 114483290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).