3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C25H36IN3O3 — CID 111725696

IUPAC3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C25H35N3O3.HI/c1-5-26-25(28-16-14-20(18-28)17-19-9-7-6-8-10-19)27-15-13-21-11-12-22(29-2)24(31-4)23(21)30-3;/h6-12,20H,5,13-18H2,1-4H3,(H,26,27);1H
InChIKeyZBBQYHSPOVVLLT-UHFFFAOYSA-N
MW553.49 g/mol
LogP4.40
Rot. Bonds9

About 3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111725696) has the molecular formula C25H36IN3O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111725696
Molecular FormulaC25H36IN3O3
Molecular Weight553.49 g/mol
Exact Mass553.18
IUPAC Name3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C25H35N3O3.HI/c1-5-26-25(28-16-14-20(18-28)17-19-9-7-6-8-10-19)27-15-13-21-11-12-22(29-2)24(31-4)23(21)30-3;/h6-12,20H,5,13-18H2,1-4H3,(H,26,27);1H
InChIKeyZBBQYHSPOVVLLT-UHFFFAOYSA-N
XLogP4.40
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734960
4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110959502
3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111724939
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526377
3-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725422
N-ethyl-3-(methoxymethyl)-N'-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111737547
N-ethyl-3-phenyl-N'-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723388
3-benzyl-N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725118
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746722
N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111724557

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111725696) is 3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZBBQYHSPOVVLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3.HI/c1-5-26-25(28-16-14-20(18-28)17-19-9-7-6-8-10-19)27-15-13-21-11-12-22(29-2)24(31-4)23(21)30-3;/h6-12,20H,5,13-18H2,1-4H3,(H,26,27);1H.
What are the key properties of 3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111725696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).