N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide

C18H29N3O2 — CID 111738508

IUPACN'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)N1CCC(C)(C)C1
InChIInChI=1S/C18H29N3O2/c1-6-19-17(21-10-9-18(2,3)13-21)20-12-14-7-8-15(22-4)11-16(14)23-5/h7-8,11H,6,9-10,12-13H2,1-5H3,(H,19,20)
InChIKeyAUBYFIJVSFQEND-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.90
Rot. Bonds5

About N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide

N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide (PubChem CID 111738508) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
PubChem CID111738508
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC NameN'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)N1CCC(C)(C)C1
InChIInChI=1S/C18H29N3O2/c1-6-19-17(21-10-9-18(2,3)13-21)20-12-14-7-8-15(22-4)11-16(14)23-5/h7-8,11H,6,9-10,12-13H2,1-5H3,(H,19,20)
InChIKeyAUBYFIJVSFQEND-UHFFFAOYSA-N
XLogP2.90
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 111493650
N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739531
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219736
N-ethyl-3,3-dimethyl-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739927
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111996239
N-ethyl-4-(3-methoxyphenyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290962
N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738874
4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 110963353
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739593
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739545
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111739826
methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111739881

Frequently Asked Questions

What is the IUPAC name of N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide (CID 111738508) is N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(OC)cc1OC)N1CCC(C)(C)C1.
What is the InChIKey of N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide?
The InChIKey is AUBYFIJVSFQEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-6-19-17(21-10-9-18(2,3)13-21)20-12-14-7-8-15(22-4)11-16(14)23-5/h7-8,11H,6,9-10,12-13H2,1-5H3,(H,19,20).
What are the key properties of N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide?
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide has a molecular weight of 319.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111738508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).