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

C21H42IN5 — CID 111745007

IUPACN-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C21H41N5.HI/c1-3-22-20(26-16-11-21(19-26)9-5-4-6-10-21)23-12-7-14-25-15-8-13-24(2)17-18-25;/h3-19H2,1-2H3,(H,22,23);1H
InChIKeyOMKJIOJHTBUTJU-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.25
Rot. Bonds5

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

N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (PubChem CID 111745007) has the molecular formula C21H42IN5 and a molecular weight of 491.51 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
PubChem CID111745007
Molecular FormulaC21H42IN5
Molecular Weight491.51 g/mol
Exact Mass491.25
IUPAC NameN-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C21H41N5.HI/c1-3-22-20(26-16-11-21(19-26)9-5-4-6-10-21)23-12-7-14-25-15-8-13-24(2)17-18-25;/h3-19H2,1-2H3,(H,22,23);1H
InChIKeyOMKJIOJHTBUTJU-UHFFFAOYSA-N
XLogP3.25
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.25
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'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745235
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-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744322
1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111744335
N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732442
N,N'-diethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745157
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744525
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733158
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743986
methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate
CID 111744736
N'-(4-ethoxybutyl)-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733162

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (CID 111745007) is N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is CCN/C(=N\CCCN1CCCN(C)CC1)N1CCC2(CCCCC2)C1.I.
What is the InChIKey of N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The InChIKey is OMKJIOJHTBUTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5.HI/c1-3-22-20(26-16-11-21(19-26)9-5-4-6-10-21)23-12-7-14-25-15-8-13-24(2)17-18-25;/h3-19H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide has a molecular weight of 491.51 g/mol, XLogP of 3.25, 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-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111745007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).