2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide

C13H27N3O2 — CID 76921401

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

About 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide (PubChem CID 76921401) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide
PubChem CID76921401
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide
SMILESCCC(NC(=O)C(CC)(CC)C(N)=NO)C(C)C
InChIInChI=1S/C13H27N3O2/c1-6-10(9(4)5)15-12(17)13(7-2,8-3)11(14)16-18/h9-10,18H,6-8H2,1-5H3,(H2,14,16)(H,15,17)
InChIKeyZJTQHLIBVAVCGM-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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Related Compounds

N-[1-(diethylamino)propan-2-yl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76929727
N-[4-(dimethylamino)butan-2-yl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76921205
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76921300
2-(dimethylaminocarbamoyl)-2-ethyl-N'-hydroxybutanimidamide
CID 83023535
N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
CID 104870496
2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920790
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 76921352
N-(2-ethoxypropyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 104864369
2-ethyl-N-[1-(furan-2-yl)propan-2-yl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76921454
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 106279632
N-butan-2-yl-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
CID 114292493
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylbutoxy)ethyl]butanamide
CID 76928560

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide (CID 76921401) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide is CCC(NC(=O)C(CC)(CC)C(N)=NO)C(C)C.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide?
The InChIKey is ZJTQHLIBVAVCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-6-10(9(4)5)15-12(17)13(7-2,8-3)11(14)16-18/h9-10,18H,6-8H2,1-5H3,(H2,14,16)(H,15,17).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-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-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide is sourced from PubChem (CID 76921401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).