N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C22H28IN3O4 — CID 109427806

IUPACN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCOc1ccc2c(c1)OCO2)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H27N3O4.HI/c1-23-22(24-11-14-26-19-7-8-20-21(15-19)28-16-27-20)25-12-9-18(10-13-25)29-17-5-3-2-4-6-17;/h2-8,15,18H,9-14,16H2,1H3,(H,23,24);1H
InChIKeyMJSCQMCZAYJLBQ-UHFFFAOYSA-N
MW525.39 g/mol
LogP3.53
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109427806) has the molecular formula C22H28IN3O4 and a molecular weight of 525.39 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109427806
Molecular FormulaC22H28IN3O4
Molecular Weight525.39 g/mol
Exact Mass525.11
IUPAC NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCOc1ccc2c(c1)OCO2)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H27N3O4.HI/c1-23-22(24-11-14-26-19-7-8-20-21(15-19)28-16-27-20)25-12-9-18(10-13-25)29-17-5-3-2-4-6-17;/h2-8,15,18H,9-14,16H2,1H3,(H,23,24);1H
InChIKeyMJSCQMCZAYJLBQ-UHFFFAOYSA-N
XLogP3.53
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119115774
4-ethoxy-N'-methyl-N-(2-phenoxyethyl)piperidine-1-carboximidamide;hydroiodide
CID 111958946
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426731
N'-methyl-4-phenoxy-N-(2-phenylmethoxyethyl)piperidine-1-carboximidamide
CID 109427995
N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425821
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426732
N'-methyl-N-[2-(2-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425405
N-[2-[(2-methoxyphenyl)methoxy]ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426639
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109427806) is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCCOc1ccc2c(c1)OCO2)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is MJSCQMCZAYJLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4.HI/c1-23-22(24-11-14-26-19-7-8-20-21(15-19)28-16-27-20)25-12-9-18(10-13-25)29-17-5-3-2-4-6-17;/h2-8,15,18H,9-14,16H2,1H3,(H,23,24);1H.
What are the key properties of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 525.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109427806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).