1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

C20H28BrN5 — CID 111649934

IUPAC1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCC1(c2ccccc2Br)CC1
InChIInChI=1S/C20H28BrN5/c1-14-16(15(2)26(4)25-14)9-12-23-19(22-3)24-13-20(10-11-20)17-7-5-6-8-18(17)21/h5-8H,9-13H2,1-4H3,(H2,22,23,24)
InChIKeyLERMTPXKPLVGPY-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.24
Rot. Bonds6

About 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111649934) has the molecular formula C20H28BrN5 and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111649934
Molecular FormulaC20H28BrN5
Molecular Weight418.38 g/mol
Exact Mass417.15
IUPAC Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCC1(c2ccccc2Br)CC1
InChIInChI=1S/C20H28BrN5/c1-14-16(15(2)26(4)25-14)9-12-23-19(22-3)24-13-20(10-11-20)17-7-5-6-8-18(17)21/h5-8H,9-13H2,1-4H3,(H2,22,23,24)
InChIKeyLERMTPXKPLVGPY-UHFFFAOYSA-N
XLogP3.24
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
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

2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951372
2-methyl-1-(2-phenylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111134476
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111650167
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 110997009
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111362093
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952672
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111650145
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111635774
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111649864
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952940
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111264656
2-methyl-1-(3-phenoxypropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111418082

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111649934) is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1c(C)nn(C)c1C)NCC1(c2ccccc2Br)CC1.
What is the InChIKey of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is LERMTPXKPLVGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5/c1-14-16(15(2)26(4)25-14)9-12-23-19(22-3)24-13-20(10-11-20)17-7-5-6-8-18(17)21/h5-8H,9-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 418.38 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111649934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).