N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide

C19H24BrIN4O — CID 110951961

IUPACN-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(Br)cc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H23BrN4O.HI/c1-21-19(24(2)14-15-6-4-3-5-7-15)23-13-12-22-18(25)16-8-10-17(20)11-9-16;/h3-11H,12-14H2,1-2H3,(H,21,23)(H,22,25);1H
InChIKeyWUOGWJBXAVTQPE-UHFFFAOYSA-N
MW531.24 g/mol
LogP3.50
Rot. Bonds6

About N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide

N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide (PubChem CID 110951961) has the molecular formula C19H24BrIN4O and a molecular weight of 531.24 g/mol. Its IUPAC name is N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide
PubChem CID110951961
Molecular FormulaC19H24BrIN4O
Molecular Weight531.24 g/mol
Exact Mass530.02
IUPAC NameN-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(Br)cc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H23BrN4O.HI/c1-21-19(24(2)14-15-6-4-3-5-7-15)23-13-12-22-18(25)16-8-10-17(20)11-9-16;/h3-11H,12-14H2,1-2H3,(H,21,23)(H,22,25);1H
InChIKeyWUOGWJBXAVTQPE-UHFFFAOYSA-N
XLogP3.50
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.24
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111306707
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806
N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111292802
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111293208
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950336
4-bromo-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497243
N-[3-[(4-bromophenyl)methyl-methylamino]-3-oxopropyl]benzamide
CID 30877774
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110950795
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide?
The IUPAC name of N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide (CID 110951961) is N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide.
What is the SMILES notation for N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide?
The canonical SMILES for N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccc(Br)cc1)N(C)Cc1ccccc1.I.
What is the InChIKey of N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide?
The InChIKey is WUOGWJBXAVTQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O.HI/c1-21-19(24(2)14-15-6-4-3-5-7-15)23-13-12-22-18(25)16-8-10-17(20)11-9-16;/h3-11H,12-14H2,1-2H3,(H,21,23)(H,22,25);1H.
What are the key properties of N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide?
N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide has a molecular weight of 531.24 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide is sourced from PubChem (CID 110951961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).