2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C17H25BrIN7O — CID 110034798

IUPAC2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccc(Br)cc1)NCCCn1ccnn1.I
InChIInChI=1S/C17H24BrN7O.HI/c1-24(2)16(26)13-21-17(19-8-3-10-25-11-9-22-23-25)20-12-14-4-6-15(18)7-5-14;/h4-7,9,11H,3,8,10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyDZMJXABRXTZAJF-UHFFFAOYSA-N
MW550.24 g/mol
LogP1.87
Rot. Bonds8

About 2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034798) has the molecular formula C17H25BrIN7O and a molecular weight of 550.24 g/mol. Its IUPAC name is 2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110034798
Molecular FormulaC17H25BrIN7O
Molecular Weight550.24 g/mol
Exact Mass549.03
IUPAC Name2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccc(Br)cc1)NCCCn1ccnn1.I
InChIInChI=1S/C17H24BrN7O.HI/c1-24(2)16(26)13-21-17(19-8-3-10-25-11-9-22-23-25)20-12-14-4-6-15(18)7-5-14;/h4-7,9,11H,3,8,10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyDZMJXABRXTZAJF-UHFFFAOYSA-N
XLogP1.87
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977607
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036707
2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111875711
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110034299
2-[[N'-[(4-bromophenyl)methyl]-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111754046
N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863148
2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111984745
N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363882
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110037157
2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036712
N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111365968

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034798) is 2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N/Cc1ccc(Br)cc1)NCCCn1ccnn1.I.
What is the InChIKey of 2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is DZMJXABRXTZAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN7O.HI/c1-24(2)16(26)13-21-17(19-8-3-10-25-11-9-22-23-25)20-12-14-4-6-15(18)7-5-14;/h4-7,9,11H,3,8,10,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 550.24 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).