3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

C19H32BrIN4O3 — CID 111941736

IUPAC3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1Br)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C19H31BrN4O3.HI/c1-6-21-19(22-10-9-18(25)24(7-2)8-3)23-13-14-11-16(26-4)17(27-5)12-15(14)20;/h11-12H,6-10,13H2,1-5H3,(H2,21,22,23);1H
InChIKeyZSKFKPLXCXDLKA-UHFFFAOYSA-N
MW571.30 g/mol
LogP3.40
Rot. Bonds10

About 3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (PubChem CID 111941736) has the molecular formula C19H32BrIN4O3 and a molecular weight of 571.30 g/mol. Its IUPAC name is 3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
PubChem CID111941736
Molecular FormulaC19H32BrIN4O3
Molecular Weight571.30 g/mol
Exact Mass570.07
IUPAC Name3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1Br)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C19H31BrN4O3.HI/c1-6-21-19(22-10-9-18(25)24(7-2)8-3)23-13-14-11-16(26-4)17(27-5)12-15(14)20;/h11-12H,6-10,13H2,1-5H3,(H2,21,22,23);1H
InChIKeyZSKFKPLXCXDLKA-UHFFFAOYSA-N
XLogP3.40
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.30
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine
CID 111149776
3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942295
3-[[N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941560
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002364
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928990
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111391270
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523068
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111131429
3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111625972
3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941644
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972705
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111131430

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (CID 111941736) is 3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)cc1Br)NCCC(=O)N(CC)CC.I.
What is the InChIKey of 3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The InChIKey is ZSKFKPLXCXDLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN4O3.HI/c1-6-21-19(22-10-9-18(25)24(7-2)8-3)23-13-14-11-16(26-4)17(27-5)12-15(14)20;/h11-12H,6-10,13H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide has a molecular weight of 571.30 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is sourced from PubChem (CID 111941736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).