2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide

C18H22BrIN4O — CID 111275836

IUPAC2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C18H21BrN4O.HI/c1-20-18(23(2)13-14-8-6-7-11-16(14)19)21-12-17(24)22-15-9-4-3-5-10-15;/h3-11H,12-13H2,1-2H3,(H,20,21)(H,22,24);1H
InChIKeyDJGAJYFKNDEQBR-UHFFFAOYSA-N
MW517.21 g/mol
LogP3.71
Rot. Bonds5

About 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide

2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide (PubChem CID 111275836) has the molecular formula C18H22BrIN4O and a molecular weight of 517.21 g/mol. Its IUPAC name is 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
PubChem CID111275836
Molecular FormulaC18H22BrIN4O
Molecular Weight517.21 g/mol
Exact Mass516.00
IUPAC Name2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C18H21BrN4O.HI/c1-20-18(23(2)13-14-8-6-7-11-16(14)19)21-12-17(24)22-15-9-4-3-5-10-15;/h3-11H,12-13H2,1-2H3,(H,20,21)(H,22,24);1H
InChIKeyDJGAJYFKNDEQBR-UHFFFAOYSA-N
XLogP3.71
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.21
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide
CID 111275999
2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111306799
2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111287563
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111296334
2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111285272
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111276200
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111276201
methyl 3-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate
CID 111275951
2-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111273347
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111276242

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide (CID 111275836) is 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide is C/N=C(\NCC(=O)Nc1ccccc1)N(C)Cc1ccccc1Br.I.
What is the InChIKey of 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is DJGAJYFKNDEQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O.HI/c1-20-18(23(2)13-14-8-6-7-11-16(14)19)21-12-17(24)22-15-9-4-3-5-10-15;/h3-11H,12-13H2,1-2H3,(H,20,21)(H,22,24);1H.
What are the key properties of 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 517.21 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide is sourced from PubChem (CID 111275836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).