4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide

C13H17N3O3 — CID 43610520

IUPAC4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide
SMILESN/C(=N\O)c1ccc(C(=O)NC2CCOCC2)cc1
InChIInChI=1S/C13H17N3O3/c14-12(16-18)9-1-3-10(4-2-9)13(17)15-11-5-7-19-8-6-11/h1-4,11,18H,5-8H2,(H2,14,16)(H,15,17)
InChIKeyMQPCTKRWGMTOBW-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.69
Rot. Bonds3

About 4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide

4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide (PubChem CID 43610520) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide
PubChem CID43610520
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide
SMILESN/C(=N\O)c1ccc(C(=O)NC2CCOCC2)cc1
InChIInChI=1S/C13H17N3O3/c14-12(16-18)9-1-3-10(4-2-9)13(17)15-11-5-7-19-8-6-11/h1-4,11,18H,5-8H2,(H2,14,16)(H,15,17)
InChIKeyMQPCTKRWGMTOBW-UHFFFAOYSA-N
XLogP0.69
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.69
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

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide
CID 77001460
4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide
CID 76995462
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(oxan-4-yl)acetamide
CID 43610524
4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide
CID 77004005
4-hydroxy-N-(oxolan-3-yl)benzamide
CID 80713158
3-(oxan-4-ylcarbamoyl)benzoic acid
CID 43610555
4-[(1-aminocyclopentanecarbonyl)amino]-N-(oxan-4-yl)benzamide
CID 119338734
4-bromo-N-(oxan-4-yl)-3-sulfamoylbenzamide
CID 61244884
3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide
CID 103064332
N-cyclopropyl-3-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanamide
CID 79401252
N-(2-cyclohexylethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 60916634
4-(2-aminopentanoylamino)-N-(oxan-4-yl)benzamide
CID 119338738

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide?
The IUPAC name of 4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide (CID 43610520) is 4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide?
The canonical SMILES for 4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide is N/C(=N\O)c1ccc(C(=O)NC2CCOCC2)cc1.
What is the InChIKey of 4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide?
The InChIKey is MQPCTKRWGMTOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-12(16-18)9-1-3-10(4-2-9)13(17)15-11-5-7-19-8-6-11/h1-4,11,18H,5-8H2,(H2,14,16)(H,15,17).
What are the key properties of 4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide?
4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide has a molecular weight of 263.30 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 43610520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).