N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

C20H30IN5 — CID 111733136

IUPACN'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C20H29N5.HI/c1-2-21-19(25-14-12-20(15-25)10-5-6-11-20)22-13-9-18-23-16-7-3-4-8-17(16)24-18;/h3-4,7-8H,2,5-6,9-15H2,1H3,(H,21,22)(H,23,24);1H
InChIKeyNXHTVNHVSKUIBM-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.95
Rot. Bonds4

About N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (PubChem CID 111733136) has the molecular formula C20H30IN5 and a molecular weight of 467.40 g/mol. Its IUPAC name is N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
PubChem CID111733136
Molecular FormulaC20H30IN5
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC NameN'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C20H29N5.HI/c1-2-21-19(25-14-12-20(15-25)10-5-6-11-20)22-13-9-18-23-16-7-3-4-8-17(16)24-18;/h3-4,7-8H,2,5-6,9-15H2,1H3,(H,21,22)(H,23,24);1H
InChIKeyNXHTVNHVSKUIBM-UHFFFAOYSA-N
XLogP3.95
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.95
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

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2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
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N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
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N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744494
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CID 111749204
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434204
N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109454350
N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744855
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732923
ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994143

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (CID 111733136) is N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is CCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCC2(CCCC2)C1.I.
What is the InChIKey of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The InChIKey is NXHTVNHVSKUIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.HI/c1-2-21-19(25-14-12-20(15-25)10-5-6-11-20)22-13-9-18-23-16-7-3-4-8-17(16)24-18;/h3-4,7-8H,2,5-6,9-15H2,1H3,(H,21,22)(H,23,24);1H.
What are the key properties of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111733136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).