1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine

C17H21BrN4 — CID 111292813

IUPAC1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H21BrN4/c1-19-17(21-12-10-16-5-3-4-11-20-16)22(2)13-14-6-8-15(18)9-7-14/h3-9,11H,10,12-13H2,1-2H3,(H,19,21)
InChIKeyDUIYKVAOOAOGDZ-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.09
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111292813) has the molecular formula C17H21BrN4 and a molecular weight of 361.29 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111292813
Molecular FormulaC17H21BrN4
Molecular Weight361.29 g/mol
Exact Mass360.09
IUPAC Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H21BrN4/c1-19-17(21-12-10-16-5-3-4-11-20-16)22(2)13-14-6-8-15(18)9-7-14/h3-9,11H,10,12-13H2,1-2H3,(H,19,21)
InChIKeyDUIYKVAOOAOGDZ-UHFFFAOYSA-N
XLogP3.09
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
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

1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111293499
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111306058
1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111292778
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111293197
1-[(4-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111292791
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111293399
N-[4-[2-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111292771
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191380
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine
CID 119131520
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111293359
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111293261

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111292813) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(\NCCc1ccccn1)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is DUIYKVAOOAOGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4/c1-19-17(21-12-10-16-5-3-4-11-20-16)22(2)13-14-6-8-15(18)9-7-14/h3-9,11H,10,12-13H2,1-2H3,(H,19,21).
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 361.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111292813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).