N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide

C13H20N2O3 — CID 106790281

IUPACN'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide
SMILESCOc1cc(COCC(C)C)ccc1/C(N)=N/O
InChIInChI=1S/C13H20N2O3/c1-9(2)7-18-8-10-4-5-11(13(14)15-16)12(6-10)17-3/h4-6,9,16H,7-8H2,1-3H3,(H2,14,15)
InChIKeyQBYVLCVNZQNCQU-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.96
Rot. Bonds6

About N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide

N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide (PubChem CID 106790281) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide
PubChem CID106790281
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide
SMILESCOc1cc(COCC(C)C)ccc1/C(N)=N/O
InChIInChI=1S/C13H20N2O3/c1-9(2)7-18-8-10-4-5-11(13(14)15-16)12(6-10)17-3/h4-6,9,16H,7-8H2,1-3H3,(H2,14,15)
InChIKeyQBYVLCVNZQNCQU-UHFFFAOYSA-N
XLogP1.96
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.96
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-methoxy-4-(3-methoxypropoxymethyl)benzenecarboximidamide
CID 106790372
4-(heptoxymethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106790332
N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
CID 106790455
N'-hydroxy-2-methoxy-5-(4-methylpentoxymethyl)benzenecarboximidamide
CID 77066162
N'-hydroxy-2-methoxy-4-(oxan-4-ylmethoxymethyl)benzenecarboximidamide
CID 106790406
N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 106789378
N'-hydroxy-4-[(2-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 106789546
4-[(2,3-dimethylbutylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789774
[2-methoxy-4-(2-methylpropoxymethyl)phenyl]methanamine
CID 106786198
N'-hydroxy-2-methoxy-5-(methoxymethyl)benzenecarboximidamide
CID 77066179
N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide
CID 106789560
5-fluoro-N'-hydroxy-2-(2-methylpropoxymethyl)benzenecarboximidamide
CID 55171941

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide (CID 106790281) is N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide is COc1cc(COCC(C)C)ccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide?
The InChIKey is QBYVLCVNZQNCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)7-18-8-10-4-5-11(13(14)15-16)12(6-10)17-3/h4-6,9,16H,7-8H2,1-3H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide?
N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide has a molecular weight of 252.31 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 106790281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).