N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H43IN4O2 — CID 111748256

IUPACN'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)N1CCC(COCCOC)C1.I
InChIInChI=1S/C20H42N4O2.HI/c1-5-21-20(22-12-9-7-6-8-10-13-23(2)3)24-14-11-19(17-24)18-26-16-15-25-4;/h19H,5-18H2,1-4H3,(H,21,22);1H
InChIKeyAJACLMSSLAUTLX-UHFFFAOYSA-N
MW498.49 g/mol
LogP3.07
Rot. Bonds14

About N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111748256) has the molecular formula C20H43IN4O2 and a molecular weight of 498.49 g/mol. Its IUPAC name is N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111748256
Molecular FormulaC20H43IN4O2
Molecular Weight498.49 g/mol
Exact Mass498.24
IUPAC NameN'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)N1CCC(COCCOC)C1.I
InChIInChI=1S/C20H42N4O2.HI/c1-5-21-20(22-12-9-7-6-8-10-13-23(2)3)24-14-11-19(17-24)18-26-16-15-25-4;/h19H,5-18H2,1-4H3,(H,21,22);1H
InChIKeyAJACLMSSLAUTLX-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.07
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-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747794
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111747795
methyl 5-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111746692
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111748472
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111745699
N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111745831
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747349
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746658
N-[2-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111746194
N-ethyl-N'-[3-(N-ethylanilino)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748467
N-ethyl-N'-(2-methoxyethyl)-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736890

Frequently Asked Questions

What is the IUPAC name of N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111748256) is N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCCCCN(C)C)N1CCC(COCCOC)C1.I.
What is the InChIKey of N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is AJACLMSSLAUTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O2.HI/c1-5-21-20(22-12-9-7-6-8-10-13-23(2)3)24-14-11-19(17-24)18-26-16-15-25-4;/h19H,5-18H2,1-4H3,(H,21,22);1H.
What are the key properties of N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 498.49 g/mol, XLogP of 3.07, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(dimethylamino)heptyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111748256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).