N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

C16H24BrN3O2 — CID 111737407

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cc(Br)ccc1OC)N1CCC(COC)C1
InChIInChI=1S/C16H24BrN3O2/c1-18-16(20-7-6-12(10-20)11-21-2)19-9-13-8-14(17)4-5-15(13)22-3/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,18,19)
InChIKeyVWAKJSXGLQYBRY-UHFFFAOYSA-N
MW370.29 g/mol
LogP2.50
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111737407) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111737407
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cc(Br)ccc1OC)N1CCC(COC)C1
InChIInChI=1S/C16H24BrN3O2/c1-18-16(20-7-6-12(10-20)11-21-2)19-9-13-8-14(17)4-5-15(13)22-3/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,18,19)
InChIKeyVWAKJSXGLQYBRY-UHFFFAOYSA-N
XLogP2.50
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.50
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'}

Analyze N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737077
N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735834
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157111
N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 119143468
3-(methoxymethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737722
3-(methoxymethyl)-N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143459
3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111737351
N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111525610
3-(methoxymethyl)-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111736030
N-[[2-(ethoxymethyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736401
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
3-(methoxymethyl)-N'-methyl-N-[(2-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111737005

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111737407) is N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1cc(Br)ccc1OC)N1CCC(COC)C1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is VWAKJSXGLQYBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-18-16(20-7-6-12(10-20)11-21-2)19-9-13-8-14(17)4-5-15(13)22-3/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,18,19).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 370.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111737407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).