1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

C16H22BrN5 — CID 111293399

IUPAC1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cnn(C)c1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H22BrN5/c1-18-16(19-9-8-14-10-20-22(3)12-14)21(2)11-13-4-6-15(17)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,18,19)
InChIKeyHRIFZTJSCMBLCH-UHFFFAOYSA-N
MW364.29 g/mol
LogP2.43
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111293399) has the molecular formula C16H22BrN5 and a molecular weight of 364.29 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID111293399
Molecular FormulaC16H22BrN5
Molecular Weight364.29 g/mol
Exact Mass363.11
IUPAC Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cnn(C)c1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H22BrN5/c1-18-16(19-9-8-14-10-20-22(3)12-14)21(2)11-13-4-6-15(17)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,18,19)
InChIKeyHRIFZTJSCMBLCH-UHFFFAOYSA-N
XLogP2.43
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 52.43
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

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111286428
1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111984823
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
N-[4-[2-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111292771
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111292813
1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
CID 111500787
3-[2-(2-butoxyethoxy)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111499666
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111293197
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111276237

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 111293399) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1cnn(C)c1)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is HRIFZTJSCMBLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5/c1-18-16(19-9-8-14-10-20-22(3)12-14)21(2)11-13-4-6-15(17)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,18,19).
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 364.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111293399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).