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

C11H21N3O3 — CID 76920224

IUPACN-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESCCC(C)NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C11H21N3O3/c1-3-8(2)13-10(15)11(9(12)14-16)4-6-17-7-5-11/h8,16H,3-7H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyJUMBUAURGPVBRQ-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.44
Rot. Bonds4

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

N-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (PubChem CID 76920224) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is N-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
PubChem CID76920224
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC NameN-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESCCC(C)NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C11H21N3O3/c1-3-8(2)13-10(15)11(9(12)14-16)4-6-17-7-5-11/h8,16H,3-7H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyJUMBUAURGPVBRQ-UHFFFAOYSA-N
XLogP0.44
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.44
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-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The IUPAC name of N-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (CID 76920224) is N-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The canonical SMILES for N-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is CCC(C)NC(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of N-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The InChIKey is JUMBUAURGPVBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-3-8(2)13-10(15)11(9(12)14-16)4-6-17-7-5-11/h8,16H,3-7H2,1-2H3,(H2,12,14)(H,13,15).
What are the key properties of N-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
N-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide has a molecular weight of 243.31 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is sourced from PubChem (CID 76920224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).