2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide

C16H31IN4O — CID 111744212

IUPAC2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C16H30N4O.HI/c1-3-10-18-14(21)12-19-15(17-2)20-11-9-16(13-20)7-5-4-6-8-16;/h3-13H2,1-2H3,(H,17,19)(H,18,21);1H
InChIKeyRBWHABJVUQMLFA-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.36
Rot. Bonds4

About 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide

2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide (PubChem CID 111744212) has the molecular formula C16H31IN4O and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide
PubChem CID111744212
Molecular FormulaC16H31IN4O
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC Name2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C16H30N4O.HI/c1-3-10-18-14(21)12-19-15(17-2)20-11-9-16(13-20)7-5-4-6-8-16;/h3-13H2,1-2H3,(H,17,19)(H,18,21);1H
InChIKeyRBWHABJVUQMLFA-UHFFFAOYSA-N
XLogP2.36
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119145369
N-butyl-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744345
2-[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]-N-propylacetamide
CID 109490288
N'-methyl-N-(2-piperidin-1-ylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745057
3-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide
CID 111744368
2-[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111733266
2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111744411
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733208
N-(2-ethylbutyl)-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111996150
N-[2-(4-ethylpiperazin-1-yl)ethyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744466
N,N'-dimethyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744241
N-[3-(dimethylamino)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733640

Frequently Asked Questions

What is the IUPAC name of 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide (CID 111744212) is 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)CN/C(=N\C)N1CCC2(CCCCC2)C1.I.
What is the InChIKey of 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide?
The InChIKey is RBWHABJVUQMLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O.HI/c1-3-10-18-14(21)12-19-15(17-2)20-11-9-16(13-20)7-5-4-6-8-16;/h3-13H2,1-2H3,(H,17,19)(H,18,21);1H.
What are the key properties of 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide?
2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111744212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).