4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide

C13H17N3O3 — CID 76995462

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide
SMILESNC(=NO)c1ccc(C(=O)NC2CCCOC2)cc1
InChIInChI=1S/C13H17N3O3/c14-12(16-18)9-3-5-10(6-4-9)13(17)15-11-2-1-7-19-8-11/h3-6,11,18H,1-2,7-8H2,(H2,14,16)(H,15,17)
InChIKeyBQIISIMKDHSHFF-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.69
Rot. Bonds3

About 4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide

4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide (PubChem CID 76995462) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide
PubChem CID76995462
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide
SMILESNC(=NO)c1ccc(C(=O)NC2CCCOC2)cc1
InChIInChI=1S/C13H17N3O3/c14-12(16-18)9-3-5-10(6-4-9)13(17)15-11-2-1-7-19-8-11/h3-6,11,18H,1-2,7-8H2,(H2,14,16)(H,15,17)
InChIKeyBQIISIMKDHSHFF-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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Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide (CID 76995462) is 4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide is NC(=NO)c1ccc(C(=O)NC2CCCOC2)cc1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide?
The InChIKey is BQIISIMKDHSHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-12(16-18)9-3-5-10(6-4-9)13(17)15-11-2-1-7-19-8-11/h3-6,11,18H,1-2,7-8H2,(H2,14,16)(H,15,17).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide?
4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-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-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide is sourced from PubChem (CID 76995462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).