N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

C19H34IN5 — CID 111744322

IUPACN-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCn1cc(C)cn1)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C19H33N5.HI/c1-3-20-18(21-11-7-12-24-15-17(2)14-22-24)23-13-10-19(16-23)8-5-4-6-9-19;/h14-15H,3-13,16H2,1-2H3,(H,20,21);1H
InChIKeySMQYAHKOVXXWGD-UHFFFAOYSA-N
MW459.42 g/mol
LogP3.82
Rot. Bonds5

About N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (PubChem CID 111744322) has the molecular formula C19H34IN5 and a molecular weight of 459.42 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
PubChem CID111744322
Molecular FormulaC19H34IN5
Molecular Weight459.42 g/mol
Exact Mass459.19
IUPAC NameN-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCn1cc(C)cn1)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C19H33N5.HI/c1-3-20-18(21-11-7-12-24-15-17(2)14-22-24)23-13-10-19(16-23)8-5-4-6-9-19;/h14-15H,3-13,16H2,1-2H3,(H,20,21);1H
InChIKeySMQYAHKOVXXWGD-UHFFFAOYSA-N
XLogP3.82
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
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-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745007
(3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549793
ethyl 1-[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993874
N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744855
N,N'-diethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745157
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745179
N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733102
N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732442
N'-(4-ethoxybutyl)-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733162
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744525
N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744491
N-ethyl-N'-(2-methoxyethyl)-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745160

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (CID 111744322) is N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is CCN/C(=N\CCCn1cc(C)cn1)N1CCC2(CCCCC2)C1.I.
What is the InChIKey of N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The InChIKey is SMQYAHKOVXXWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5.HI/c1-3-20-18(21-11-7-12-24-15-17(2)14-22-24)23-13-10-19(16-23)8-5-4-6-9-19;/h14-15H,3-13,16H2,1-2H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111744322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).