2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

C18H23BrN4S — CID 111082097

IUPAC2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCc1cccs1
InChIInChI=1S/C18H23BrN4S/c19-15-3-1-4-16(11-15)23-9-7-14(13-23)12-22-18(20)21-8-6-17-5-2-10-24-17/h1-5,10-11,14H,6-9,12-13H2,(H3,20,21,22)
InChIKeyWPIVPKQPPKNUOH-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.48
Rot. Bonds6

About 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111082097) has the molecular formula C18H23BrN4S and a molecular weight of 407.38 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111082097
Molecular FormulaC18H23BrN4S
Molecular Weight407.38 g/mol
Exact Mass406.08
IUPAC Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCc1cccs1
InChIInChI=1S/C18H23BrN4S/c19-15-3-1-4-16(11-15)23-9-7-14(13-23)12-22-18(20)21-8-6-17-5-2-10-24-17/h1-5,10-11,14H,6-9,12-13H2,(H3,20,21,22)
InChIKeyWPIVPKQPPKNUOH-UHFFFAOYSA-N
XLogP3.48
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.48
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-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111076729
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine
CID 111082081
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111259381
1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084350
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927072
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111082127
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111599584
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927071
2-[(1-phenylpyrrolidin-3-yl)methyl]-1-propylguanidine
CID 111065706
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119119725
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119119724
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine
CID 111076708

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111082097) is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is N/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCc1cccs1.
What is the InChIKey of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is WPIVPKQPPKNUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4S/c19-15-3-1-4-16(11-15)23-9-7-14(13-23)12-22-18(20)21-8-6-17-5-2-10-24-17/h1-5,10-11,14H,6-9,12-13H2,(H3,20,21,22).
What are the key properties of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 407.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111082097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).