N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide

C22H34IN3O3 — CID 111144227

IUPACN'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCCC(C)C1.I
InChIInChI=1S/C22H33N3O3.HI/c1-3-23-21(25-10-4-5-17(2)14-25)24-15-22(8-11-26-12-9-22)18-6-7-19-20(13-18)28-16-27-19;/h6-7,13,17H,3-5,8-12,14-16H2,1-2H3,(H,23,24);1H
InChIKeyNCNXDEZLBFNDMI-UHFFFAOYSA-N
MW515.44 g/mol
LogP3.78
Rot. Bonds4

About N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide

N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111144227) has the molecular formula C22H34IN3O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111144227
Molecular FormulaC22H34IN3O3
Molecular Weight515.44 g/mol
Exact Mass515.16
IUPAC NameN'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCCC(C)C1.I
InChIInChI=1S/C22H33N3O3.HI/c1-3-23-21(25-10-4-5-17(2)14-25)24-15-22(8-11-26-12-9-22)18-6-7-19-20(13-18)28-16-27-19;/h6-7,13,17H,3-5,8-12,14-16H2,1-2H3,(H,23,24);1H
InChIKeyNCNXDEZLBFNDMI-UHFFFAOYSA-N
XLogP3.78
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743279
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145787
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733751
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111145788
(3R)-N'-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551284
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-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110989964
N-ethyl-N'-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 119999858
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209789
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158534
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110934578

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111144227) is N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCCC(C)C1.I.
What is the InChIKey of N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is NCNXDEZLBFNDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3.HI/c1-3-23-21(25-10-4-5-17(2)14-25)24-15-22(8-11-26-12-9-22)18-6-7-19-20(13-18)28-16-27-19;/h6-7,13,17H,3-5,8-12,14-16H2,1-2H3,(H,23,24);1H.
What are the key properties of N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.78, 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-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111144227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).