4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide

C13H23N3O4 — CID 76951306

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)NCC2CCOCC2)CCOCC1
InChIInChI=1S/C13H23N3O4/c14-11(16-18)13(3-7-20-8-4-13)12(17)15-9-10-1-5-19-6-2-10/h10,18H,1-9H2,(H2,14,16)(H,15,17)
InChIKeyIJTFSJIUOSQFLH-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.07
Rot. Bonds4

About 4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide (PubChem CID 76951306) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide
PubChem CID76951306
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)NCC2CCOCC2)CCOCC1
InChIInChI=1S/C13H23N3O4/c14-11(16-18)13(3-7-20-8-4-13)12(17)15-9-10-1-5-19-6-2-10/h10,18H,1-9H2,(H2,14,16)(H,15,17)
InChIKeyIJTFSJIUOSQFLH-UHFFFAOYSA-N
XLogP0.07
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.07
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 4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide (CID 76951306) is 4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide is NC(=NO)C1(C(=O)NCC2CCOCC2)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide?
The InChIKey is IJTFSJIUOSQFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c14-11(16-18)13(3-7-20-8-4-13)12(17)15-9-10-1-5-19-6-2-10/h10,18H,1-9H2,(H2,14,16)(H,15,17).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide has a molecular weight of 285.34 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide is sourced from PubChem (CID 76951306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).