4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide

C12H21N3O3 — CID 113485856

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide
SMILESCC1(NC(=O)C2(C(N)=NO)CCOCC2)CCC1
InChIInChI=1S/C12H21N3O3/c1-11(3-2-4-11)14-10(16)12(9(13)15-17)5-7-18-8-6-12/h17H,2-8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyCIIUSMPXDMGABD-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.59
Rot. Bonds3

About 4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide (PubChem CID 113485856) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide
PubChem CID113485856
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide
SMILESCC1(NC(=O)C2(C(N)=NO)CCOCC2)CCC1
InChIInChI=1S/C12H21N3O3/c1-11(3-2-4-11)14-10(16)12(9(13)15-17)5-7-18-8-6-12/h17H,2-8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyCIIUSMPXDMGABD-UHFFFAOYSA-N
XLogP0.59
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.59
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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Related Compounds

1-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)cyclopropane-1-carboxamide
CID 80597111
4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide
CID 76923707
N-tert-butyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920747
4-(dimethylaminocarbamoyl)-N'-hydroxyoxane-4-carboximidamide
CID 83023534
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920789
4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide
CID 76951306
4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide
CID 104864549
N-hexan-3-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76935993
N'-hydroxy-4-(3-hydroxy-3-methylpiperidine-1-carbonyl)oxane-4-carboximidamide
CID 104876801
N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920265
4-(N'-hydroxycarbamimidoyl)-N-(2-morpholin-4-ylethyl)oxane-4-carboxamide
CID 76920259

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide (CID 113485856) is 4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide is CC1(NC(=O)C2(C(N)=NO)CCOCC2)CCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide?
The InChIKey is CIIUSMPXDMGABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-11(3-2-4-11)14-10(16)12(9(13)15-17)5-7-18-8-6-12/h17H,2-8H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide has a molecular weight of 255.32 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide is sourced from PubChem (CID 113485856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).