2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

C15H29IN4O2 — CID 109442436

IUPAC2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)N1CC2CCCCC2C1.I
InChIInChI=1S/C15H28N4O2.HI/c1-16-15(18-9-14(20)17-7-8-21-2)19-10-12-5-3-4-6-13(12)11-19;/h12-13H,3-11H2,1-2H3,(H,16,18)(H,17,20);1H
InChIKeyGNHQGWDJBNUTOO-UHFFFAOYSA-N
MW424.33 g/mol
LogP1.06
Rot. Bonds5

About 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 109442436) has the molecular formula C15H29IN4O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
PubChem CID109442436
Molecular FormulaC15H29IN4O2
Molecular Weight424.33 g/mol
Exact Mass424.13
IUPAC Name2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)N1CC2CCCCC2C1.I
InChIInChI=1S/C15H28N4O2.HI/c1-16-15(18-9-14(20)17-7-8-21-2)19-10-12-5-3-4-6-13(12)11-19;/h12-13H,3-11H2,1-2H3,(H,16,18)(H,17,20);1H
InChIKeyGNHQGWDJBNUTOO-UHFFFAOYSA-N
XLogP1.06
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443286
N-(2-methoxyethyl)-2-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]acetamide
CID 111722929
N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111748791
2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-N-propylacetamide
CID 111745523
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109441693
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442956
2-(cyclopentylcarbamoylamino)-N-(2-methoxyethyl)acetamide
CID 38170461
N-[2-(2-methoxyethoxy)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153374
2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 109442875
N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442926
2-(cyclohexylcarbamoylamino)-N-(2-methoxyethyl)acetamide
CID 47122602
2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109414683

Frequently Asked Questions

What is the IUPAC name of 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 109442436) is 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCCOC)N1CC2CCCCC2C1.I.
What is the InChIKey of 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is GNHQGWDJBNUTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2.HI/c1-16-15(18-9-14(20)17-7-8-21-2)19-10-12-5-3-4-6-13(12)11-19;/h12-13H,3-11H2,1-2H3,(H,16,18)(H,17,20);1H.
What are the key properties of 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 424.33 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 109442436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).