N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide

C24H35N3O3 — CID 111733751

IUPACN'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCC2(CCCC2)C1
InChIInChI=1S/C24H35N3O3/c1-2-25-22(27-12-9-23(17-27)7-3-4-8-23)26-16-24(10-13-28-14-11-24)19-5-6-20-21(15-19)30-18-29-20/h5-6,15H,2-4,7-14,16-18H2,1H3,(H,25,26)
InChIKeyRABCPIRUHOSBDB-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.70
Rot. Bonds4

About N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide

N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide (PubChem CID 111733751) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
PubChem CID111733751
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC NameN'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCC2(CCCC2)C1
InChIInChI=1S/C24H35N3O3/c1-2-25-22(27-12-9-23(17-27)7-3-4-8-23)26-16-24(10-13-28-14-11-24)19-5-6-20-21(15-19)30-18-29-20/h5-6,15H,2-4,7-14,16-18H2,1H3,(H,25,26)
InChIKeyRABCPIRUHOSBDB-UHFFFAOYSA-N
XLogP3.70
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144227
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743279
(3R)-N'-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551284
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111735201
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158534
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110989964
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119152849
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934579
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110934578
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017133
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629416

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The IUPAC name of N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide (CID 111733751) is N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide.
What is the SMILES notation for N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The canonical SMILES for N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide is CCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCC2(CCCC2)C1.
What is the InChIKey of N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The InChIKey is RABCPIRUHOSBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-2-25-22(27-12-9-23(17-27)7-3-4-8-23)26-16-24(10-13-28-14-11-24)19-5-6-20-21(15-19)30-18-29-20/h5-6,15H,2-4,7-14,16-18H2,1H3,(H,25,26).
What are the key properties of N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide?
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide has a molecular weight of 413.56 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide is sourced from PubChem (CID 111733751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).