N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

C16H23Cl2N3O — CID 111735575

IUPACN-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCc1cc(Cl)cc(Cl)c1)N1CCC(COC)C1
InChIInChI=1S/C16H23Cl2N3O/c1-19-16(21-6-4-13(10-21)11-22-2)20-5-3-12-7-14(17)9-15(18)8-12/h7-9,13H,3-6,10-11H2,1-2H3,(H,19,20)
InChIKeyVXIGQLSTIWIPOP-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.08
Rot. Bonds5

About N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111735575) has the molecular formula C16H23Cl2N3O and a molecular weight of 344.29 g/mol. Its IUPAC name is N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111735575
Molecular FormulaC16H23Cl2N3O
Molecular Weight344.29 g/mol
Exact Mass343.12
IUPAC NameN-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCc1cc(Cl)cc(Cl)c1)N1CCC(COC)C1
InChIInChI=1S/C16H23Cl2N3O/c1-19-16(21-6-4-13(10-21)11-22-2)20-5-3-12-7-14(17)9-15(18)8-12/h7-9,13H,3-6,10-11H2,1-2H3,(H,19,20)
InChIKeyVXIGQLSTIWIPOP-UHFFFAOYSA-N
XLogP3.08
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737691
N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111736020
N-[3-(4-chlorophenyl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748015
3-(methoxymethyl)-N'-methyl-N-pentylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737726
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735846
N-[2-[di(propan-2-yl)amino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737403
N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737757
3-(methoxymethyl)-N'-methyl-N-(4-methylpentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735582
N-[2-(diethylamino)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735948
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144293
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
N-amino-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 104882303

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111735575) is N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCCc1cc(Cl)cc(Cl)c1)N1CCC(COC)C1.
What is the InChIKey of N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is VXIGQLSTIWIPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3O/c1-19-16(21-6-4-13(10-21)11-22-2)20-5-3-12-7-14(17)9-15(18)8-12/h7-9,13H,3-6,10-11H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 344.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111735575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).