N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

C17H24BrN3O3 — CID 119143412

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cc(Br)c2c(c1)OCCO2)N1CCC(COC)C1
InChIInChI=1S/C17H24BrN3O3/c1-19-17(21-4-3-12(10-21)11-22-2)20-9-13-7-14(18)16-15(8-13)23-5-6-24-16/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,20)
InChIKeyPQOKAPXOTHCNSV-UHFFFAOYSA-N
MW398.30 g/mol
LogP2.26
Rot. Bonds4

About N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 119143412) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID119143412
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cc(Br)c2c(c1)OCCO2)N1CCC(COC)C1
InChIInChI=1S/C17H24BrN3O3/c1-19-17(21-4-3-12(10-21)11-22-2)20-9-13-7-14(18)16-15(8-13)23-5-6-24-16/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,20)
InChIKeyPQOKAPXOTHCNSV-UHFFFAOYSA-N
XLogP2.26
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.26
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

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735898
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119114604
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747248
N-[(3,4-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737077
3-(methoxymethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737722
3-(methoxymethyl)-N'-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736406
methyl 4-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111735073
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737407
3-(methoxymethyl)-N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736664
3-(methoxymethyl)-N'-methyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 111735055
3-(methoxymethyl)-N'-methyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736742

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 119143412) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1cc(Br)c2c(c1)OCCO2)N1CCC(COC)C1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is PQOKAPXOTHCNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-19-17(21-4-3-12(10-21)11-22-2)20-9-13-7-14(18)16-15(8-13)23-5-6-24-16/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,20).
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 398.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 119143412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).