4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide

C12H23N3O3 — CID 76920442

IUPAC4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide
SMILESCCCC(C)NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O3/c1-3-4-9(2)14-11(16)12(10(13)15-17)5-7-18-8-6-12/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyUCNFDTDNYGAFMG-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.83
Rot. Bonds5

About 4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide (PubChem CID 76920442) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide
PubChem CID76920442
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide
SMILESCCCC(C)NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O3/c1-3-4-9(2)14-11(16)12(10(13)15-17)5-7-18-8-6-12/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyUCNFDTDNYGAFMG-UHFFFAOYSA-N
XLogP0.83
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.83
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-pentan-2-yloxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide (CID 76920442) is 4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide is CCCC(C)NC(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide?
The InChIKey is UCNFDTDNYGAFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-3-4-9(2)14-11(16)12(10(13)15-17)5-7-18-8-6-12/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-pentan-2-yloxane-4-carboxamide has a molecular weight of 257.33 g/mol, XLogP of 0.83, 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-pentan-2-yloxane-4-carboxamide is sourced from PubChem (CID 76920442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).