2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide

C14H19N3O3 — CID 77001460

IUPAC2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide
SMILESNC(=NO)c1ccc(CC(=O)NC2CCOCC2)cc1
InChIInChI=1S/C14H19N3O3/c15-14(17-19)11-3-1-10(2-4-11)9-13(18)16-12-5-7-20-8-6-12/h1-4,12,19H,5-9H2,(H2,15,17)(H,16,18)
InChIKeyOLBAOOBYSZGTDY-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.62
Rot. Bonds4

About 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide (PubChem CID 77001460) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide
PubChem CID77001460
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide
SMILESNC(=NO)c1ccc(CC(=O)NC2CCOCC2)cc1
InChIInChI=1S/C14H19N3O3/c15-14(17-19)11-3-1-10(2-4-11)9-13(18)16-12-5-7-20-8-6-12/h1-4,12,19H,5-9H2,(H2,15,17)(H,16,18)
InChIKeyOLBAOOBYSZGTDY-UHFFFAOYSA-N
XLogP0.62
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.62
H-Bond Donors ≤ 53
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

4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide
CID 43610520
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(oxan-4-yl)acetamide
CID 43610524
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpiperidin-4-yl)acetamide
CID 77001782
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide
CID 77001325
2-(4-methylphenyl)-N-(oxan-4-yl)acetamide
CID 110726863
N-(1-cyclopentylethyl)-2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 77020413
N-cyclopropyl-3-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanamide
CID 79401252
N'-hydroxy-4-(oxan-4-yloxymethyl)benzenecarboximidamide
CID 59504749
[2-(oxan-4-ylamino)-2-oxoethyl] 2-(4-aminophenyl)acetate
CID 63098891
N-(oxan-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 69351117
4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide
CID 76995462
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-methylcyclopentyl)methyl]acetamide
CID 107420165

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide (CID 77001460) is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide is NC(=NO)c1ccc(CC(=O)NC2CCOCC2)cc1.
What is the InChIKey of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide?
The InChIKey is OLBAOOBYSZGTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-14(17-19)11-3-1-10(2-4-11)9-13(18)16-12-5-7-20-8-6-12/h1-4,12,19H,5-9H2,(H2,15,17)(H,16,18).
What are the key properties of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide?
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide has a molecular weight of 277.32 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 77001460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).