N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

C13H25N3O2 — CID 104874018

IUPACN-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCC(C)(C)C)(C(N)=NO)C1
InChIInChI=1S/C13H25N3O2/c1-9-7-13(8-9,10(14)16-18)11(17)15-6-5-12(2,3)4/h9,18H,5-8H2,1-4H3,(H2,14,16)(H,15,17)
InChIKeyXLMTVPPBOXFXEY-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.70
Rot. Bonds4

About N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 104874018) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
PubChem CID104874018
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC NameN-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCC(C)(C)C)(C(N)=NO)C1
InChIInChI=1S/C13H25N3O2/c1-9-7-13(8-9,10(14)16-18)11(17)15-6-5-12(2,3)4/h9,18H,5-8H2,1-4H3,(H2,14,16)(H,15,17)
InChIKeyXLMTVPPBOXFXEY-UHFFFAOYSA-N
XLogP1.70
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (CID 104874018) is N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)NCCC(C)(C)C)(C(N)=NO)C1.
What is the InChIKey of N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is XLMTVPPBOXFXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-9-7-13(8-9,10(14)16-18)11(17)15-6-5-12(2,3)4/h9,18H,5-8H2,1-4H3,(H2,14,16)(H,15,17).
What are the key properties of N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 255.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 104874018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).