N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H27BrIN3OS — CID 111525631

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Br)s1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C20H26BrN3OS.HI/c1-22-20(23-11-9-18-7-8-19(21)26-18)24-12-10-17(13-24)15-25-14-16-5-3-2-4-6-16;/h2-8,17H,9-15H2,1H3,(H,22,23);1H
InChIKeySQDRLEYEFHWMOD-UHFFFAOYSA-N
MW564.33 g/mol
LogP4.79
Rot. Bonds7

About N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111525631) has the molecular formula C20H27BrIN3OS and a molecular weight of 564.33 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111525631
Molecular FormulaC20H27BrIN3OS
Molecular Weight564.33 g/mol
Exact Mass563.01
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Br)s1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C20H26BrN3OS.HI/c1-22-20(23-11-9-18-7-8-19(21)26-18)24-12-10-17(13-24)15-25-14-16-5-3-2-4-6-16;/h2-8,17H,9-15H2,1H3,(H,22,23);1H
InChIKeySQDRLEYEFHWMOD-UHFFFAOYSA-N
XLogP4.79
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.33
LogP ≤ 54.79
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[2-(3-methoxyphenyl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526544
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525735
N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526522
N-[2-(3-methoxyphenyl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526545
N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525695
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527104
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527641
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526135

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111525631) is N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(Br)s1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is SQDRLEYEFHWMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3OS.HI/c1-22-20(23-11-9-18-7-8-19(21)26-18)24-12-10-17(13-24)15-25-14-16-5-3-2-4-6-16;/h2-8,17H,9-15H2,1H3,(H,22,23);1H.
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 564.33 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111525631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).