N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C23H40IN3O3 — CID 111747097

IUPACN'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1ccc(C(C)(C)C)cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C23H39N3O3.HI/c1-6-24-22(26-13-11-19(17-26)18-28-16-15-27-5)25-12-14-29-21-9-7-20(8-10-21)23(2,3)4;/h7-10,19H,6,11-18H2,1-5H3,(H,24,25);1H
InChIKeyQSKARHMIIUPYLM-UHFFFAOYSA-N
MW533.50 g/mol
LogP3.93
Rot. Bonds10

About N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111747097) has the molecular formula C23H40IN3O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111747097
Molecular FormulaC23H40IN3O3
Molecular Weight533.50 g/mol
Exact Mass533.21
IUPAC NameN'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1ccc(C(C)(C)C)cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C23H39N3O3.HI/c1-6-24-22(26-13-11-19(17-26)18-28-16-15-27-5)25-12-14-29-21-9-7-20(8-10-21)23(2,3)4;/h7-10,19H,6,11-18H2,1-5H3,(H,24,25);1H
InChIKeyQSKARHMIIUPYLM-UHFFFAOYSA-N
XLogP3.93
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 53.93
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'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748544
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(3-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111745721
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748134
N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111745701
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
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-[(4-methoxyphenyl)methoxy]propyl]pyrrolidine-1-carboximidamide
CID 111745713
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N-cyclopropyl-2-[4-[2-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenoxy]acetamide
CID 111748450

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111747097) is N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOc1ccc(C(C)(C)C)cc1)N1CCC(COCCOC)C1.I.
What is the InChIKey of N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is QSKARHMIIUPYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3.HI/c1-6-24-22(26-13-11-19(17-26)18-28-16-15-27-5)25-12-14-29-21-9-7-20(8-10-21)23(2,3)4;/h7-10,19H,6,11-18H2,1-5H3,(H,24,25);1H.
What are the key properties of N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111747097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).