2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide

C15H30IN5O — CID 119153497

IUPAC2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
SMILESC/N=C(/NC1CCC1)N1CCN(CC(=O)NC(C)C)CC1.I
InChIInChI=1S/C15H29N5O.HI/c1-12(2)17-14(21)11-19-7-9-20(10-8-19)15(16-3)18-13-5-4-6-13;/h12-13H,4-11H2,1-3H3,(H,16,18)(H,17,21);1H
InChIKeyWRNOERLIBIUGTN-UHFFFAOYSA-N
MW423.34 g/mol
LogP0.87
Rot. Bonds4

About 2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide

2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (PubChem CID 119153497) has the molecular formula C15H30IN5O and a molecular weight of 423.34 g/mol. Its IUPAC name is 2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
PubChem CID119153497
Molecular FormulaC15H30IN5O
Molecular Weight423.34 g/mol
Exact Mass423.15
IUPAC Name2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
SMILESC/N=C(/NC1CCC1)N1CCN(CC(=O)NC(C)C)CC1.I
InChIInChI=1S/C15H29N5O.HI/c1-12(2)17-14(21)11-19-7-9-20(10-8-19)15(16-3)18-13-5-4-6-13;/h12-13H,4-11H2,1-3H3,(H,16,18)(H,17,21);1H
InChIKeyWRNOERLIBIUGTN-UHFFFAOYSA-N
XLogP0.87
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111517553
N-cyclopropyl-2-[4-[N'-methyl-N-(2-propylcyclopropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 75512751
N-cyclobutyl-4-hydroxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 119153414
4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 57374023
N-cyclobutyl-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119154085
2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366636
2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide
CID 119134014
2-[4-(3-aminopropanoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 119833921
2-(4-hydroxypiperidin-1-yl)-N-propan-2-ylacetamide
CID 20770430
N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111496227
N-cyclopropyl-N'-methylpyrrolidine-1-carboximidamide
CID 131225012
2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111497789

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The IUPAC name of 2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (CID 119153497) is 2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The canonical SMILES for 2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is C/N=C(/NC1CCC1)N1CCN(CC(=O)NC(C)C)CC1.I.
What is the InChIKey of 2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The InChIKey is WRNOERLIBIUGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O.HI/c1-12(2)17-14(21)11-19-7-9-20(10-8-19)15(16-3)18-13-5-4-6-13;/h12-13H,4-11H2,1-3H3,(H,16,18)(H,17,21);1H.
What are the key properties of 2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide has a molecular weight of 423.34 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is sourced from PubChem (CID 119153497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).