2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide

C12H25N3O2 — CID 83143925

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide
SMILESCCC(C(=O)NCC(C)C(C)(C)C)C(N)=NO
InChIInChI=1S/C12H25N3O2/c1-6-9(10(13)15-17)11(16)14-7-8(2)12(3,4)5/h8-9,17H,6-7H2,1-5H3,(H2,13,15)(H,14,16)
InChIKeySSZIMHGJBYZLQT-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.56
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide

2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide (PubChem CID 83143925) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide
PubChem CID83143925
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide
SMILESCCC(C(=O)NCC(C)C(C)(C)C)C(N)=NO
InChIInChI=1S/C12H25N3O2/c1-6-9(10(13)15-17)11(16)14-7-8(2)12(3,4)5/h8-9,17H,6-7H2,1-5H3,(H2,13,15)(H,14,16)
InChIKeySSZIMHGJBYZLQT-UHFFFAOYSA-N
XLogP1.56
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.56
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-(2,2-dimethylpropyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76924799
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76928581
N-butan-2-yl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925722
2-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]butanamide
CID 55097504
N'-hydroxy-2-(2,3,3-trimethylbutylamino)butanimidamide
CID 83143473
2-(N'-hydroxycarbamimidoyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 79350697
3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide
CID 107034108
N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925874
2-(N'-hydroxycarbamimidoyl)-2-propyl-N-(2,3,3-trimethylbutyl)pentanamide
CID 83142236
2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide
CID 114128844
N-(2-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 77034566
N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 114128850

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide (CID 83143925) is 2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide is CCC(C(=O)NCC(C)C(C)(C)C)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide?
The InChIKey is SSZIMHGJBYZLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-6-9(10(13)15-17)11(16)14-7-8(2)12(3,4)5/h8-9,17H,6-7H2,1-5H3,(H2,13,15)(H,14,16).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide has a molecular weight of 243.35 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide is sourced from PubChem (CID 83143925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).