N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide

C18H28IN3O2 — CID 111212040

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCCO2)N1CCC(C)CC1.I
InChIInChI=1S/C18H27N3O2.HI/c1-14-6-9-21(10-7-14)18(19-2)20-8-5-15-3-4-16-17(13-15)23-12-11-22-16;/h3-4,13-14H,5-12H2,1-2H3,(H,19,20);1H
InChIKeyPDOUJMIGMNIHOS-UHFFFAOYSA-N
MW445.35 g/mol
LogP2.93
Rot. Bonds3

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111212040) has the molecular formula C18H28IN3O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111212040
Molecular FormulaC18H28IN3O2
Molecular Weight445.35 g/mol
Exact Mass445.12
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCCO2)N1CCC(C)CC1.I
InChIInChI=1S/C18H27N3O2.HI/c1-14-6-9-21(10-7-14)18(19-2)20-8-5-15-3-4-16-17(13-15)23-12-11-22-16;/h3-4,13-14H,5-12H2,1-2H3,(H,19,20);1H
InChIKeyPDOUJMIGMNIHOS-UHFFFAOYSA-N
XLogP2.93
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 52.93
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-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145905
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111274551
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210290
N',4-dimethyl-N-(2-phenylethyl)piperidine-1-carboximidamide
CID 111211565
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210291
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
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 113217521
N',4-dimethyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperidine-1-carboximidamide
CID 111211183
1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine
CID 116510665

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111212040) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1ccc2c(c1)OCCO2)N1CCC(C)CC1.I.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is PDOUJMIGMNIHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.HI/c1-14-6-9-21(10-7-14)18(19-2)20-8-5-15-3-4-16-17(13-15)23-12-11-22-16;/h3-4,13-14H,5-12H2,1-2H3,(H,19,20);1H.
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111212040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).