2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C20H25BrN4O — CID 111753546

IUPAC2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccc(Br)cc1)NCCc1ccccc1
InChIInChI=1S/C20H25BrN4O/c1-25(2)19(26)15-24-20(22-13-12-16-6-4-3-5-7-16)23-14-17-8-10-18(21)11-9-17/h3-11H,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyDOIYPEBQBJKXRT-UHFFFAOYSA-N
MW417.35 g/mol
LogP2.82
Rot. Bonds7

About 2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111753546) has the molecular formula C20H25BrN4O and a molecular weight of 417.35 g/mol. Its IUPAC name is 2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111753546
Molecular FormulaC20H25BrN4O
Molecular Weight417.35 g/mol
Exact Mass416.12
IUPAC Name2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccc(Br)cc1)NCCc1ccccc1
InChIInChI=1S/C20H25BrN4O/c1-25(2)19(26)15-24-20(22-13-12-16-6-4-3-5-7-16)23-14-17-8-10-18(21)11-9-17/h3-11H,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyDOIYPEBQBJKXRT-UHFFFAOYSA-N
XLogP2.82
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 52.82
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

2-[[N'-benzyl-N-[2-(3,5-dimethylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111649192
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111751711
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 110047054
2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977607
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560
2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111984745
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541435
2-[[N'-[(4-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111538261
2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111796884
2-[[N'-[(4-bromophenyl)methyl]-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111754046

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111753546) is 2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CN/C(=N/Cc1ccc(Br)cc1)NCCc1ccccc1.
What is the InChIKey of 2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is DOIYPEBQBJKXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O/c1-25(2)19(26)15-24-20(22-13-12-16-6-4-3-5-7-16)23-14-17-8-10-18(21)11-9-17/h3-11H,12-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 417.35 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111753546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).