N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide

C20H26BrIN4O — CID 111292802

IUPACN-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C20H25BrN4O.HI/c1-22-20(25(2)15-17-8-10-18(21)11-9-17)23-13-12-19(26)24-14-16-6-4-3-5-7-16;/h3-11H,12-15H2,1-2H3,(H,22,23)(H,24,26);1H
InChIKeyAMHPUKHSBGLHIG-UHFFFAOYSA-N
MW545.26 g/mol
LogP3.78
Rot. Bonds7

About N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide

N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111292802) has the molecular formula C20H26BrIN4O and a molecular weight of 545.26 g/mol. Its IUPAC name is N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111292802
Molecular FormulaC20H26BrIN4O
Molecular Weight545.26 g/mol
Exact Mass544.03
IUPAC NameN-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C20H25BrN4O.HI/c1-22-20(25(2)15-17-8-10-18(21)11-9-17)23-13-12-19(26)24-14-16-6-4-3-5-7-16;/h3-11H,12-15H2,1-2H3,(H,22,23)(H,24,26);1H
InChIKeyAMHPUKHSBGLHIG-UHFFFAOYSA-N
XLogP3.78
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.26
LogP ≤ 53.78
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

N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide
CID 110951961
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111281123
3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide
CID 110951957
N-benzyl-2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111272293
4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111292922
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111293208
3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110951922
1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950525
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950336
1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111292852

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111292802) is N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NCc1ccccc1)N(C)Cc1ccc(Br)cc1.I.
What is the InChIKey of N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is AMHPUKHSBGLHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O.HI/c1-22-20(25(2)15-17-8-10-18(21)11-9-17)23-13-12-19(26)24-14-16-6-4-3-5-7-16;/h3-11H,12-15H2,1-2H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide?
N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 545.26 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111292802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).