2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide

C12H13N5O4 — CID 106405898

IUPAC2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide
SMILESN/C(=N/O)c1ccc(OCC(=O)NCc2ncon2)cc1
InChIInChI=1S/C12H13N5O4/c13-12(16-19)8-1-3-9(4-2-8)20-6-11(18)14-5-10-15-7-21-17-10/h1-4,7,19H,5-6H2,(H2,13,16)(H,14,18)
InChIKeySNBOAHUUVOJQIH-UHFFFAOYSA-N
MW291.27 g/mol
LogP-0.14
Rot. Bonds6

About 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide

2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide (PubChem CID 106405898) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide
PubChem CID106405898
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide
SMILESN/C(=N/O)c1ccc(OCC(=O)NCc2ncon2)cc1
InChIInChI=1S/C12H13N5O4/c13-12(16-19)8-1-3-9(4-2-8)20-6-11(18)14-5-10-15-7-21-17-10/h1-4,7,19H,5-6H2,(H2,13,16)(H,14,18)
InChIKeySNBOAHUUVOJQIH-UHFFFAOYSA-N
XLogP-0.14
TPSA135.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate
CID 83205911
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(2-propan-2-yloxyethyl)acetamide
CID 104764609
2-[(2-methylpropan-2-yl)oxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide
CID 106409894
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(3-methylpentan-3-yl)acetamide
CID 106330938
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(oxan-4-yl)acetamide
CID 43610524
N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxobutanamide
CID 106398468
2-(4-aminophenoxy)-N-(1,2-oxazol-3-ylmethyl)acetamide
CID 81171047
N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
CID 123536479
N'-hydroxy-4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]methoxy]benzenecarboximidamide
CID 89475792
4-[2-(benzylamino)-2-oxoethoxy]benzamide
CID 7931534
3-(2-aminophenoxy)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
CID 106391378
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide?
The IUPAC name of 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide (CID 106405898) is 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide is N/C(=N/O)c1ccc(OCC(=O)NCc2ncon2)cc1.
What is the InChIKey of 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide?
The InChIKey is SNBOAHUUVOJQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c13-12(16-19)8-1-3-9(4-2-8)20-6-11(18)14-5-10-15-7-21-17-10/h1-4,7,19H,5-6H2,(H2,13,16)(H,14,18).
What are the key properties of 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide?
2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide has a molecular weight of 291.27 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide is sourced from PubChem (CID 106405898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).