N-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide

C13H25N3O3 — CID 55049872

IUPACN-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide
SMILESCCCCC(C)NC(=O)C1(/C(N)=N/O)CCOCC1
InChIInChI=1S/C13H25N3O3/c1-3-4-5-10(2)15-12(17)13(11(14)16-18)6-8-19-9-7-13/h10,18H,3-9H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyPLKGKWYZKDQWRR-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.22
Rot. Bonds6

About N-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide

N-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide (PubChem CID 55049872) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is N-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide
PubChem CID55049872
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC NameN-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide
SMILESCCCCC(C)NC(=O)C1(/C(N)=N/O)CCOCC1
InChIInChI=1S/C13H25N3O3/c1-3-4-5-10(2)15-12(17)13(11(14)16-18)6-8-19-9-7-13/h10,18H,3-9H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyPLKGKWYZKDQWRR-UHFFFAOYSA-N
XLogP1.22
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.22
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 N-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide?
The IUPAC name of N-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide (CID 55049872) is N-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide.
What is the SMILES notation for N-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide?
The canonical SMILES for N-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide is CCCCC(C)NC(=O)C1(/C(N)=N/O)CCOCC1.
What is the InChIKey of N-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide?
The InChIKey is PLKGKWYZKDQWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-3-4-5-10(2)15-12(17)13(11(14)16-18)6-8-19-9-7-13/h10,18H,3-9H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide?
N-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-2-yl-4-[(Z)-N'-hydroxycarbamimidoyl]oxane-4-carboxamide is sourced from PubChem (CID 55049872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).