N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C22H39IN4O — CID 111526996

IUPACN'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CN(C)C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C22H38N4O.HI/c1-6-23-21(24-17-22(2,3)18-25(4)5)26-13-12-20(14-26)16-27-15-19-10-8-7-9-11-19;/h7-11,20H,6,12-18H2,1-5H3,(H,23,24);1H
InChIKeyZRFWEZUJLCPSHN-UHFFFAOYSA-N
MW502.49 g/mol
LogP3.70
Rot. Bonds9

About N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111526996) has the molecular formula C22H39IN4O and a molecular weight of 502.49 g/mol. Its IUPAC name is N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111526996
Molecular FormulaC22H39IN4O
Molecular Weight502.49 g/mol
Exact Mass502.22
IUPAC NameN'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CN(C)C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C22H38N4O.HI/c1-6-23-21(24-17-22(2,3)18-25(4)5)26-13-12-20(14-26)16-27-15-19-10-8-7-9-11-19;/h7-11,20H,6,12-18H2,1-5H3,(H,23,24);1H
InChIKeyZRFWEZUJLCPSHN-UHFFFAOYSA-N
XLogP3.70
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 53.70
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'}

Analyze N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527416
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736523
tert-butyl N-[2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111525865
N-ethyl-3-(phenylmethoxymethyl)-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
CID 111985283
4-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111527523
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527118
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111526660

Frequently Asked Questions

What is the IUPAC name of N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111526996) is N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)(C)CN(C)C)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZRFWEZUJLCPSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.HI/c1-6-23-21(24-17-22(2,3)18-25(4)5)26-13-12-20(14-26)16-27-15-19-10-8-7-9-11-19;/h7-11,20H,6,12-18H2,1-5H3,(H,23,24);1H.
What are the key properties of N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111526996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).