1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine

C17H28BrN3O2 — CID 111275855

IUPAC1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCCCOCCOC)N(C)Cc1ccccc1Br
InChIInChI=1S/C17H28BrN3O2/c1-19-17(20-10-6-7-11-23-13-12-22-3)21(2)14-15-8-4-5-9-16(15)18/h4-5,8-9H,6-7,10-14H2,1-3H3,(H,19,20)
InChIKeyJJOYKFRVVKRFIJ-UHFFFAOYSA-N
MW386.33 g/mol
LogP2.90
Rot. Bonds10

About 1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine

1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine (PubChem CID 111275855) has the molecular formula C17H28BrN3O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine
PubChem CID111275855
Molecular FormulaC17H28BrN3O2
Molecular Weight386.33 g/mol
Exact Mass385.14
IUPAC Name1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCCCOCCOC)N(C)Cc1ccccc1Br
InChIInChI=1S/C17H28BrN3O2/c1-19-17(20-10-6-7-11-23-13-12-22-3)21(2)14-15-8-4-5-9-16(15)18/h4-5,8-9H,6-7,10-14H2,1-3H3,(H,19,20)
InChIKeyJJOYKFRVVKRFIJ-UHFFFAOYSA-N
XLogP2.90
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

methyl 3-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate
CID 111275951
1-[(2-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine
CID 111276077
1-[(4-ethylphenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111282956
3-(4-ethoxybutyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286892
1-[(3-chlorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111305352
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111276201
4-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111275864
1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111276322
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111276200
2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide
CID 111275999
1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine
CID 111294289

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine (CID 111275855) is 1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine is C/N=C(\NCCCCOCCOC)N(C)Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine?
The InChIKey is JJOYKFRVVKRFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3O2/c1-19-17(20-10-6-7-11-23-13-12-22-3)21(2)14-15-8-4-5-9-16(15)18/h4-5,8-9H,6-7,10-14H2,1-3H3,(H,19,20).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine?
1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine has a molecular weight of 386.33 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111275855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).