N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide

C17H26IN3O2 — CID 111145905

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)N1CCCC(C)C1.I
InChIInChI=1S/C17H25N3O2.HI/c1-13-4-3-9-20(11-13)17(18-2)19-8-7-14-5-6-15-16(10-14)22-12-21-15;/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,18,19);1H
InChIKeyXYKNBLZNZMTHBL-UHFFFAOYSA-N
MW431.32 g/mol
LogP2.88
Rot. Bonds3

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111145905) has the molecular formula C17H26IN3O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111145905
Molecular FormulaC17H26IN3O2
Molecular Weight431.32 g/mol
Exact Mass431.11
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)N1CCCC(C)C1.I
InChIInChI=1S/C17H25N3O2.HI/c1-13-4-3-9-20(11-13)17(18-2)19-8-7-14-5-6-15-16(10-14)22-12-21-15;/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,18,19);1H
InChIKeyXYKNBLZNZMTHBL-UHFFFAOYSA-N
XLogP2.88
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111212040
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111380544
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109487206
N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143735
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302292
ethyl 4-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164644
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961873
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376638
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 87000385
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628
tert-butyl 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111380392
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256765

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111145905) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1ccc2c(c1)OCO2)N1CCCC(C)C1.I.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is XYKNBLZNZMTHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.HI/c1-13-4-3-9-20(11-13)17(18-2)19-8-7-14-5-6-15-16(10-14)22-12-21-15;/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,18,19);1H.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 431.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111145905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).