2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide

C13H27N3O2 — CID 113270872

IUPAC2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide
SMILESCCC(C)CC(C)NC(=O)C(C)(CC)C(N)=NO
InChIInChI=1S/C13H27N3O2/c1-6-9(3)8-10(4)15-12(17)13(5,7-2)11(14)16-18/h9-10,18H,6-8H2,1-5H3,(H2,14,16)(H,15,17)
InChIKeyGCVNOAYKFSPTBJ-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.09
Rot. Bonds7

About 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide

2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide (PubChem CID 113270872) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide
PubChem CID113270872
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide
SMILESCCC(C)CC(C)NC(=O)C(C)(CC)C(N)=NO
InChIInChI=1S/C13H27N3O2/c1-6-9(3)8-10(4)15-12(17)13(5,7-2)11(14)16-18/h9-10,18H,6-8H2,1-5H3,(H2,14,16)(H,15,17)
InChIKeyGCVNOAYKFSPTBJ-UHFFFAOYSA-N
XLogP2.09
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.09
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 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide (CID 113270872) is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide is CCC(C)CC(C)NC(=O)C(C)(CC)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide?
The InChIKey is GCVNOAYKFSPTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-6-9(3)8-10(4)15-12(17)13(5,7-2)11(14)16-18/h9-10,18H,6-8H2,1-5H3,(H2,14,16)(H,15,17).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide?
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide has a molecular weight of 257.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(4-methylhexan-2-yl)butanamide is sourced from PubChem (CID 113270872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).