2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

C20H30BrN7 — CID 111698745

IUPAC2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCn1cnnc1CC
InChIInChI=1S/C20H30BrN7/c1-3-19-26-25-15-28(19)11-9-23-20(22-4-2)24-13-16-8-10-27(14-16)18-7-5-6-17(21)12-18/h5-7,12,15-16H,3-4,8-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyJIPXECQEPMYFRO-UHFFFAOYSA-N
MW448.41 g/mol
LogP2.68
Rot. Bonds8

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

2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111698745) has the molecular formula C20H30BrN7 and a molecular weight of 448.41 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111698745
Molecular FormulaC20H30BrN7
Molecular Weight448.41 g/mol
Exact Mass447.17
IUPAC Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCn1cnnc1CC
InChIInChI=1S/C20H30BrN7/c1-3-19-26-25-15-28(19)11-9-23-20(22-4-2)24-13-16-8-10-27(14-16)18-7-5-6-17(21)12-18/h5-7,12,15-16H,3-4,8-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyJIPXECQEPMYFRO-UHFFFAOYSA-N
XLogP2.68
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111188307
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927072
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111699110
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927071
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923
1-ethyl-2-[(4-ethylcyclohexyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699061
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111701539
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methylcyclohexyl)methyl]guanidine
CID 111700513
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190491
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine
CID 111082081
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109462607
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine
CID 110926517

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111698745) is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCn1cnnc1CC.
What is the InChIKey of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is JIPXECQEPMYFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN7/c1-3-19-26-25-15-28(19)11-9-23-20(22-4-2)24-13-16-8-10-27(14-16)18-7-5-6-17(21)12-18/h5-7,12,15-16H,3-4,8-11,13-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 448.41 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111698745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).