N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C22H39IN4O2 — CID 111527118

IUPACN-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(C)CCOC)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C22H38N4O2.HI/c1-4-23-22(24-12-8-13-25(2)15-16-27-3)26-14-11-21(17-26)19-28-18-20-9-6-5-7-10-20;/h5-7,9-10,21H,4,8,11-19H2,1-3H3,(H,23,24);1H
InChIKeyWMTMCDYUQVWTBM-UHFFFAOYSA-N
MW518.48 g/mol
LogP3.08
Rot. Bonds12

About N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111527118) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111527118
Molecular FormulaC22H39IN4O2
Molecular Weight518.48 g/mol
Exact Mass518.21
IUPAC NameN-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(C)CCOC)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C22H38N4O2.HI/c1-4-23-22(24-12-8-13-25(2)15-16-27-3)26-14-11-21(17-26)19-28-18-20-9-6-5-7-10-20;/h5-7,9-10,21H,4,8,11-19H2,1-3H3,(H,23,24);1H
InChIKeyWMTMCDYUQVWTBM-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526135
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527549
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
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002
N-ethyl-3-(phenylmethoxymethyl)-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
CID 111985283
N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527029
N-ethyl-N'-[3-(N-ethylanilino)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748467
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527155
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111527118) is N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN(C)CCOC)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WMTMCDYUQVWTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2.HI/c1-4-23-22(24-12-8-13-25(2)15-16-27-3)26-14-11-21(17-26)19-28-18-20-9-6-5-7-10-20;/h5-7,9-10,21H,4,8,11-19H2,1-3H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 3.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111527118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).