2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide

C12H23N3O2 — CID 76927379

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide
SMILESCCC(C(=O)NC1(C)CCCCC1)C(N)=NO
InChIInChI=1S/C12H23N3O2/c1-3-9(10(13)15-17)11(16)14-12(2)7-5-4-6-8-12/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyIVGZFWZCCGXRST-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.60
Rot. Bonds4

About 2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide

2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide (PubChem CID 76927379) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide
PubChem CID76927379
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide
SMILESCCC(C(=O)NC1(C)CCCCC1)C(N)=NO
InChIInChI=1S/C12H23N3O2/c1-3-9(10(13)15-17)11(16)14-12(2)7-5-4-6-8-12/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyIVGZFWZCCGXRST-UHFFFAOYSA-N
XLogP1.60
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.60
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'}

Analyze 2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide (CID 76927379) is 2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide is CCC(C(=O)NC1(C)CCCCC1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide?
The InChIKey is IVGZFWZCCGXRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-3-9(10(13)15-17)11(16)14-12(2)7-5-4-6-8-12/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide has a molecular weight of 241.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)butanamide is sourced from PubChem (CID 76927379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).