4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

C22H29BrN4O — CID 111873959

IUPAC4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)c1cccc(Br)c1
InChIInChI=1S/C22H29BrN4O/c1-22(2,18-7-6-8-19(23)13-18)15-26-21(24-3)25-14-16-9-11-17(12-10-16)20(28)27(4)5/h6-13H,14-15H2,1-5H3,(H2,24,25,26)
InChIKeyPUKCQWLWGDVMGK-UHFFFAOYSA-N
MW445.41 g/mol
LogP3.79
Rot. Bonds6

About 4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111873959) has the molecular formula C22H29BrN4O and a molecular weight of 445.41 g/mol. Its IUPAC name is 4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111873959
Molecular FormulaC22H29BrN4O
Molecular Weight445.41 g/mol
Exact Mass444.15
IUPAC Name4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)c1cccc(Br)c1
InChIInChI=1S/C22H29BrN4O/c1-22(2,18-7-6-8-19(23)13-18)15-26-21(24-3)25-14-16-9-11-17(12-10-16)20(28)27(4)5/h6-13H,14-15H2,1-5H3,(H2,24,25,26)
InChIKeyPUKCQWLWGDVMGK-UHFFFAOYSA-N
XLogP3.79
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.79
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'}

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Related Compounds

4-[[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874577
4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111625243
4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873972
N,N-dimethyl-4-[[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111872885
N,N-dimethyl-4-[[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872884
3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634425
4-[[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872798
4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110967135
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111874013
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
N,N-dimethyl-4-[[[N'-methyl-N-(naphthalen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111874361
N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872802

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 111873959) is 4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)c1cccc(Br)c1.
What is the InChIKey of 4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is PUKCQWLWGDVMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O/c1-22(2,18-7-6-8-19(23)13-18)15-26-21(24-3)25-14-16-9-11-17(12-10-16)20(28)27(4)5/h6-13H,14-15H2,1-5H3,(H2,24,25,26).
What are the key properties of 4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 445.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111873959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).