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

C13H18N2O3 — CID 54976809

IUPACN'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
SMILESCc1cc(C(N)=NO)ccc1OCC1CCOC1
InChIInChI=1S/C13H18N2O3/c1-9-6-11(13(14)15-16)2-3-12(9)18-8-10-4-5-17-7-10/h2-3,6,10,16H,4-5,7-8H2,1H3,(H2,14,15)
InChIKeyWFVYYYMZKDPXEU-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.50
Rot. Bonds4

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

N'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide (PubChem CID 54976809) 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-ylmethoxy)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
PubChem CID54976809
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
SMILESCc1cc(C(N)=NO)ccc1OCC1CCOC1
InChIInChI=1S/C13H18N2O3/c1-9-6-11(13(14)15-16)2-3-12(9)18-8-10-4-5-17-7-10/h2-3,6,10,16H,4-5,7-8H2,1H3,(H2,14,15)
InChIKeyWFVYYYMZKDPXEU-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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-2-(oxolan-3-ylmethoxy)pyridine-4-carboximidamide
CID 136845279
4-ethoxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 60929088
N'-hydroxy-3-methoxy-5-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 103567613
4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
CID 61379995
N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide
CID 114483290
N'-hydroxy-5-nitro-2-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 76935447
4-cyclobutyloxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 76936695
N'-hydroxy-4-methyl-3-(oxan-3-yloxy)benzenecarboximidamide
CID 107656852
4-methoxy-3-(oxolan-3-ylmethoxy)aniline
CID 61313811
3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 82799234
ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate
CID 82796221
4-(cyclopentylmethoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77124857

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide (CID 54976809) is N'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide is Cc1cc(C(N)=NO)ccc1OCC1CCOC1.
What is the InChIKey of N'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide?
The InChIKey is WFVYYYMZKDPXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-6-11(13(14)15-16)2-3-12(9)18-8-10-4-5-17-7-10/h2-3,6,10,16H,4-5,7-8H2,1H3,(H2,14,15).
What are the key properties of N'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide?
N'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide has a molecular weight of 250.30 g/mol, XLogP of 1.50, 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-ylmethoxy)benzenecarboximidamide is sourced from PubChem (CID 54976809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).