1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine

C17H21BrN4O — CID 111276181

IUPAC1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1cccc(OC)n1)N(C)Cc1ccccc1Br
InChIInChI=1S/C17H21BrN4O/c1-19-17(20-11-14-8-6-10-16(21-14)23-3)22(2)12-13-7-4-5-9-15(13)18/h4-10H,11-12H2,1-3H3,(H,19,20)
InChIKeyCZACVQNALSVOLP-UHFFFAOYSA-N
MW377.29 g/mol
LogP3.06
Rot. Bonds5

About 1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine

1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine (PubChem CID 111276181) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
PubChem CID111276181
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1cccc(OC)n1)N(C)Cc1ccccc1Br
InChIInChI=1S/C17H21BrN4O/c1-19-17(20-11-14-8-6-10-16(21-14)23-3)22(2)12-13-7-4-5-9-15(13)18/h4-10H,11-12H2,1-3H3,(H,19,20)
InChIKeyCZACVQNALSVOLP-UHFFFAOYSA-N
XLogP3.06
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287320
1-[(2-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111275727
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide
CID 119131411
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288452
methyl 3-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate
CID 111275951
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111276237
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111241709
3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111276175
1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
CID 111275989
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111276220
1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine
CID 111275855
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360710

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine (CID 111276181) is 1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCc1cccc(OC)n1)N(C)Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine?
The InChIKey is CZACVQNALSVOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-19-17(20-11-14-8-6-10-16(21-14)23-3)22(2)12-13-7-4-5-9-15(13)18/h4-10H,11-12H2,1-3H3,(H,19,20).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine?
1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine has a molecular weight of 377.29 g/mol, XLogP of 3.06, 5 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-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111276181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).