4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide

C13H25N3O3 — CID 76920379

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide
SMILESCC(C)CC(C)NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C13H25N3O3/c1-9(2)8-10(3)15-12(17)13(11(14)16-18)4-6-19-7-5-13/h9-10,18H,4-8H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyQFEPFZIDWKWROQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.08
Rot. Bonds5

About 4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide (PubChem CID 76920379) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide
PubChem CID76920379
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide
SMILESCC(C)CC(C)NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C13H25N3O3/c1-9(2)8-10(3)15-12(17)13(11(14)16-18)4-6-19-7-5-13/h9-10,18H,4-8H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyQFEPFZIDWKWROQ-UHFFFAOYSA-N
XLogP1.08
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.08
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-(4-methylpentan-2-yl)oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide (CID 76920379) is 4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide is CC(C)CC(C)NC(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide?
The InChIKey is QFEPFZIDWKWROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9(2)8-10(3)15-12(17)13(11(14)16-18)4-6-19-7-5-13/h9-10,18H,4-8H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)oxane-4-carboxamide is sourced from PubChem (CID 76920379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).