N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

C20H34IN3O2 — CID 111738437

IUPACN-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOCCOCc1cccc(CN/C(=N/C)N2CCC(C)(C)C2)c1.I
InChIInChI=1S/C20H33N3O2.HI/c1-5-24-11-12-25-15-18-8-6-7-17(13-18)14-22-19(21-4)23-10-9-20(2,3)16-23;/h6-8,13H,5,9-12,14-16H2,1-4H3,(H,21,22);1H
InChIKeyISVDYNANKAWBHV-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.66
Rot. Bonds8

About N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111738437) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111738437
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC NameN-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOCCOCc1cccc(CN/C(=N/C)N2CCC(C)(C)C2)c1.I
InChIInChI=1S/C20H33N3O2.HI/c1-5-24-11-12-25-15-18-8-6-7-17(13-18)14-22-19(21-4)23-10-9-20(2,3)16-23;/h6-8,13H,5,9-12,14-16H2,1-4H3,(H,21,22);1H
InChIKeyISVDYNANKAWBHV-UHFFFAOYSA-N
XLogP3.66
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164190
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210627
N-[(3-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738019
N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111739761
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739802
N-(2-ethoxyethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738667
2-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111738498
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110915556
N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739717
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738084
N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111739955

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111738437) is N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is CCOCCOCc1cccc(CN/C(=N/C)N2CCC(C)(C)C2)c1.I.
What is the InChIKey of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ISVDYNANKAWBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-5-24-11-12-25-15-18-8-6-7-17(13-18)14-22-19(21-4)23-10-9-20(2,3)16-23;/h6-8,13H,5,9-12,14-16H2,1-4H3,(H,21,22);1H.
What are the key properties of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111738437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).