N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide

C20H34IN3O2 — CID 111143735

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/C)N2CCCC(C)C2)cc1OCC.I
InChIInChI=1S/C20H33N3O2.HI/c1-5-24-18-10-9-17(14-19(18)25-6-2)11-12-22-20(21-4)23-13-7-8-16(3)15-23;/h9-10,14,16H,5-8,11-13,15H2,1-4H3,(H,21,22);1H
InChIKeyPINIVMXZXLRMKR-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.95
Rot. Bonds7

About N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide

N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111143735) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111143735
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/C)N2CCCC(C)C2)cc1OCC.I
InChIInChI=1S/C20H33N3O2.HI/c1-5-24-18-10-9-17(14-19(18)25-6-2)11-12-22-20(21-4)23-13-7-8-16(3)15-23;/h9-10,14,16H,5-8,11-13,15H2,1-4H3,(H,21,22);1H
InChIKeyPINIVMXZXLRMKR-UHFFFAOYSA-N
XLogP3.95
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.95
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-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741456
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726692
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741457
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145905
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301616
3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 28633710
N-[(2-ethoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143731
N-[2-(2-methoxy-5-methylphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144681
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123730
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111246142
N',3-dimethyl-N-(2-pyridin-3-ylethyl)piperidine-1-carboximidamide
CID 111145936
N-[2-(3,4-diethoxyphenyl)ethyl]-2-oxo-2-piperidin-1-ylacetamide
CID 108517275

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111143735) is N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is CCOc1ccc(CCN/C(=N/C)N2CCCC(C)C2)cc1OCC.I.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is PINIVMXZXLRMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-5-24-18-10-9-17(14-19(18)25-6-2)11-12-22-20(21-4)23-13-7-8-16(3)15-23;/h9-10,14,16H,5-8,11-13,15H2,1-4H3,(H,21,22);1H.
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111143735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).