3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H37IN4O2 — CID 109404940

IUPAC3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCc1ccccc1OC)N1CCC(N(CC)CC)C1.I
InChIInChI=1S/C21H36N4O2.HI/c1-5-22-21(25-14-12-19(16-25)24(6-2)7-3)23-13-15-27-17-18-10-8-9-11-20(18)26-4;/h8-11,19H,5-7,12-17H2,1-4H3,(H,22,23);1H
InChIKeyCOBMSPVLANXTRU-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.21
Rot. Bonds10

About 3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 109404940) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID109404940
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCc1ccccc1OC)N1CCC(N(CC)CC)C1.I
InChIInChI=1S/C21H36N4O2.HI/c1-5-22-21(25-14-12-19(16-25)24(6-2)7-3)23-13-15-27-17-18-10-8-9-11-20(18)26-4;/h8-11,19H,5-7,12-17H2,1-4H3,(H,22,23);1H
InChIKeyCOBMSPVLANXTRU-UHFFFAOYSA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.21
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-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 109406145
4-(cyclopentylmethoxy)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109467581
N-ethyl-3-(methoxymethyl)-N'-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111737547
1-cyclopropyl-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
CID 109400878
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
CID 109405050
1-cyclopentyl-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
CID 109400891
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
CID 109405439
2-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281735
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731132
N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133965
(3R)-N-ethyl-3-hydroxy-N'-[[2-(propoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111549698
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(diethylamino)-N-ethylpyrrolidine-1-carboximidamide
CID 111990371

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 109404940) is 3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOCc1ccccc1OC)N1CCC(N(CC)CC)C1.I.
What is the InChIKey of 3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is COBMSPVLANXTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-5-22-21(25-14-12-19(16-25)24(6-2)7-3)23-13-15-27-17-18-10-8-9-11-20(18)26-4;/h8-11,19H,5-7,12-17H2,1-4H3,(H,22,23);1H.
What are the key properties of 3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109404940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).