N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide

C15H20BrN3O2 — CID 110955308

IUPACN'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(Br)c2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C15H20BrN3O2/c1-2-17-15(19-5-3-4-6-19)18-9-11-7-12(16)14-13(8-11)20-10-21-14/h7-8H,2-6,9-10H2,1H3,(H,17,18)
InChIKeyYUSQSTLPNNKXNL-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.74
Rot. Bonds3

About N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide

N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide (PubChem CID 110955308) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide
PubChem CID110955308
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC NameN'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(Br)c2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C15H20BrN3O2/c1-2-17-15(19-5-3-4-6-19)18-9-11-7-12(16)14-13(8-11)20-10-21-14/h7-8H,2-6,9-10H2,1H3,(H,17,18)
InChIKeyYUSQSTLPNNKXNL-UHFFFAOYSA-N
XLogP2.74
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.74
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'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-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'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727352
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848935
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110990052
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine
CID 111082367
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119114604
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide
CID 111082335
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 43217117
ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154741
3-[[N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941560
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956408
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991

Frequently Asked Questions

What is the IUPAC name of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide (CID 110955308) is N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cc(Br)c2c(c1)OCO2)N1CCCC1.
What is the InChIKey of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide?
The InChIKey is YUSQSTLPNNKXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-2-17-15(19-5-3-4-6-19)18-9-11-7-12(16)14-13(8-11)20-10-21-14/h7-8H,2-6,9-10H2,1H3,(H,17,18).
What are the key properties of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide?
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide has a molecular weight of 354.25 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 110955308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).