3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide

C24H33N3O3 — CID 111724939

IUPAC3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C24H33N3O3/c1-5-25-24(27-12-11-19(17-27)13-18-9-7-6-8-10-18)26-16-20-14-21(28-2)23(30-4)22(15-20)29-3/h6-10,14-15,19H,5,11-13,16-17H2,1-4H3,(H,25,26)
InChIKeyXEMFUOMQNLGKIH-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.74
Rot. Bonds8

About 3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide

3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111724939) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111724939
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C24H33N3O3/c1-5-25-24(27-12-11-19(17-27)13-18-9-7-6-8-10-18)26-16-20-14-21(28-2)23(30-4)22(15-20)29-3/h6-10,14-15,19H,5,11-13,16-17H2,1-4H3,(H,25,26)
InChIKeyXEMFUOMQNLGKIH-UHFFFAOYSA-N
XLogP3.74
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.74
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'}

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Related Compounds

3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111725649
3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725696
3-benzyl-N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725118
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991
3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111724768
3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111725251
N-ethyl-4-(2-methoxyphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111133661
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947054
N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527344
3-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725422

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide (CID 111724939) is 3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is XEMFUOMQNLGKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-5-25-24(27-12-11-19(17-27)13-18-9-7-6-8-10-18)26-16-20-14-21(28-2)23(30-4)22(15-20)29-3/h6-10,14-15,19H,5,11-13,16-17H2,1-4H3,(H,25,26).
What are the key properties of 3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide?
3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 411.55 g/mol, XLogP of 3.74, 8 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'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111724939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).