N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

C21H33IN4O — CID 111745195

IUPACN-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C21H32N4O.HI/c1-17-7-6-8-18(15-17)19(26)23-12-13-24-20(22-2)25-14-11-21(16-25)9-4-3-5-10-21;/h6-8,15H,3-5,9-14,16H2,1-2H3,(H,22,24)(H,23,26);1H
InChIKeySDANNHCENGUMET-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.57
Rot. Bonds4

About N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (PubChem CID 111745195) has the molecular formula C21H33IN4O and a molecular weight of 484.43 g/mol. Its IUPAC name is N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
PubChem CID111745195
Molecular FormulaC21H33IN4O
Molecular Weight484.43 g/mol
Exact Mass484.17
IUPAC NameN-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C21H32N4O.HI/c1-17-7-6-8-18(15-17)19(26)23-12-13-24-20(22-2)25-14-11-21(16-25)9-4-3-5-10-21;/h6-8,15H,3-5,9-14,16H2,1-2H3,(H,22,24)(H,23,26);1H
InChIKeySDANNHCENGUMET-UHFFFAOYSA-N
XLogP3.57
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744231
3-methyl-N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 109454180
N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111739519
N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 111185654
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 111959723
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 109487245
3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111745316
N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 111168079
N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 110985230
3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111220169
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 109487246
4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111744431

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The IUPAC name of N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (CID 111745195) is N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The canonical SMILES for N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccc(C)c1)N1CCC2(CCCCC2)C1.I.
What is the InChIKey of N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The InChIKey is SDANNHCENGUMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.HI/c1-17-7-6-8-18(15-17)19(26)23-12-13-24-20(22-2)25-14-11-21(16-25)9-4-3-5-10-21;/h6-8,15H,3-5,9-14,16H2,1-2H3,(H,22,24)(H,23,26);1H.
What are the key properties of N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is sourced from PubChem (CID 111745195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).