N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

C19H30BrN3O4 — CID 111747248

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cc(Br)c(OC)c(OC)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C19H30BrN3O4/c1-21-19(23-6-5-14(12-23)13-27-8-7-24-2)22-11-15-9-16(20)18(26-4)17(10-15)25-3/h9-10,14H,5-8,11-13H2,1-4H3,(H,21,22)
InChIKeyNAMIDZDXDSDIGA-UHFFFAOYSA-N
MW444.37 g/mol
LogP2.53
Rot. Bonds9

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111747248) has the molecular formula C19H30BrN3O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111747248
Molecular FormulaC19H30BrN3O4
Molecular Weight444.37 g/mol
Exact Mass443.14
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cc(Br)c(OC)c(OC)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C19H30BrN3O4/c1-21-19(23-6-5-14(12-23)13-27-8-7-24-2)22-11-15-9-16(20)18(26-4)17(10-15)25-3/h9-10,14H,5-8,11-13H2,1-4H3,(H,21,22)
InChIKeyNAMIDZDXDSDIGA-UHFFFAOYSA-N
XLogP2.53
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746419
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111209946
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111747613
N-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746011
3-(2-methoxyethoxymethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746799
N-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746768
3-(2-methoxyethoxymethyl)-N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111746367
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111746455
N-[(3,4-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737077
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111748087
N-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746795
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485522

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111747248) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1cc(Br)c(OC)c(OC)c1)N1CCC(COCCOC)C1.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is NAMIDZDXDSDIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN3O4/c1-21-19(23-6-5-14(12-23)13-27-8-7-24-2)22-11-15-9-16(20)18(26-4)17(10-15)25-3/h9-10,14H,5-8,11-13H2,1-4H3,(H,21,22).
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 444.37 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111747248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).