N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

C13H24N4O2 — CID 76925170

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NC1CN2CCC1CC2)C(N)=NO
InChIInChI=1S/C13H24N4O2/c1-8(2)11(12(14)16-19)13(18)15-10-7-17-5-3-9(10)4-6-17/h8-11,19H,3-7H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyBOLDAMNCZPFXQZ-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.22
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 76925170) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID76925170
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NC1CN2CCC1CC2)C(N)=NO
InChIInChI=1S/C13H24N4O2/c1-8(2)11(12(14)16-19)13(18)15-10-7-17-5-3-9(10)4-6-17/h8-11,19H,3-7H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyBOLDAMNCZPFXQZ-UHFFFAOYSA-N
XLogP0.22
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.22
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-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 76925170) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is CC(C)C(C(=O)NC1CN2CCC1CC2)C(N)=NO.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is BOLDAMNCZPFXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-8(2)11(12(14)16-19)13(18)15-10-7-17-5-3-9(10)4-6-17/h8-11,19H,3-7H2,1-2H3,(H2,14,16)(H,15,18).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 268.36 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 76925170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).