N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide

C14H19N3O4 — CID 81198524

IUPACN'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide
SMILESCC1COC(CO)CN1C(=O)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C14H19N3O4/c1-9-8-21-12(7-18)6-17(9)14(19)11-4-2-3-10(5-11)13(15)16-20/h2-5,9,12,18,20H,6-8H2,1H3,(H2,15,16)
InChIKeyNHVVEGFIEIRXNU-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.00
Rot. Bonds3

About N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide

N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide (PubChem CID 81198524) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide
PubChem CID81198524
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide
SMILESCC1COC(CO)CN1C(=O)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C14H19N3O4/c1-9-8-21-12(7-18)6-17(9)14(19)11-4-2-3-10(5-11)13(15)16-20/h2-5,9,12,18,20H,6-8H2,1H3,(H2,15,16)
InChIKeyNHVVEGFIEIRXNU-UHFFFAOYSA-N
XLogP0.00
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide (CID 81198524) is N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide is CC1COC(CO)CN1C(=O)c1cccc(/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide?
The InChIKey is NHVVEGFIEIRXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-8-21-12(7-18)6-17(9)14(19)11-4-2-3-10(5-11)13(15)16-20/h2-5,9,12,18,20H,6-8H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide?
N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide has a molecular weight of 293.32 g/mol, XLogP of 0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide is sourced from PubChem (CID 81198524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).