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

C20H40IN5 — CID 111745235

IUPACN'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCN1CCCN(C)CC1)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C20H39N5.HI/c1-21-19(25-15-10-20(18-25)8-4-3-5-9-20)22-11-6-13-24-14-7-12-23(2)16-17-24;/h3-18H2,1-2H3,(H,21,22);1H
InChIKeyDYFSEWZEGIHCIQ-UHFFFAOYSA-N
MW477.48 g/mol
LogP2.86
Rot. Bonds4

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

N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (PubChem CID 111745235) has the molecular formula C20H40IN5 and a molecular weight of 477.48 g/mol. Its IUPAC name is N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
PubChem CID111745235
Molecular FormulaC20H40IN5
Molecular Weight477.48 g/mol
Exact Mass477.23
IUPAC NameN'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCN1CCCN(C)CC1)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C20H39N5.HI/c1-21-19(25-15-10-20(18-25)8-4-3-5-9-20)22-11-6-13-24-14-7-12-23(2)16-17-24;/h3-18H2,1-2H3,(H,21,22);1H
InChIKeyDYFSEWZEGIHCIQ-UHFFFAOYSA-N
XLogP2.86
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 52.86
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-(2-piperidin-1-ylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745057
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745007
N-[2-(4-ethylpiperazin-1-yl)ethyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744466
N-butyl-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744345
N',3-dimethyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490397
N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733377
N-[3-(dimethylamino)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733640
N',3,5-trimethyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111154516
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745338
N'-methyl-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744761
N-(3-ethoxypropyl)-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732993
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733208

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (CID 111745235) is N'-methyl-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'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is C/N=C(\NCCCN1CCCN(C)CC1)N1CCC2(CCCCC2)C1.I.
What is the InChIKey of N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The InChIKey is DYFSEWZEGIHCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5.HI/c1-21-19(25-15-10-20(18-25)8-4-3-5-9-20)22-11-6-13-24-14-7-12-23(2)16-17-24;/h3-18H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide has a molecular weight of 477.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111745235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).