1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide

C17H28BrIN4O2 — CID 111917752

IUPAC1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOCCOC)NC1CCN(c2ccc(Br)cc2)C1.I
InChIInChI=1S/C17H27BrN4O2.HI/c1-19-17(20-8-10-24-12-11-23-2)21-15-7-9-22(13-15)16-5-3-14(18)4-6-16;/h3-6,15H,7-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyPTHAQPWFRHOAKZ-UHFFFAOYSA-N
MW527.25 g/mol
LogP2.47
Rot. Bonds8

About 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111917752) has the molecular formula C17H28BrIN4O2 and a molecular weight of 527.25 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111917752
Molecular FormulaC17H28BrIN4O2
Molecular Weight527.25 g/mol
Exact Mass526.04
IUPAC Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOCCOC)NC1CCN(c2ccc(Br)cc2)C1.I
InChIInChI=1S/C17H27BrN4O2.HI/c1-19-17(20-8-10-24-12-11-23-2)21-15-7-9-22(13-15)16-5-3-14(18)4-6-16;/h3-6,15H,7-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyPTHAQPWFRHOAKZ-UHFFFAOYSA-N
XLogP2.47
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111918030
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911027
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111917772
tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111918093
3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111917710
N-(2-methoxyethyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
CID 111910035
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111922711
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 109463324
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111923999
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111917648
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine
CID 119153985
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111918175

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111917752) is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOCCOC)NC1CCN(c2ccc(Br)cc2)C1.I.
What is the InChIKey of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is PTHAQPWFRHOAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O2.HI/c1-19-17(20-8-10-24-12-11-23-2)21-15-7-9-22(13-15)16-5-3-14(18)4-6-16;/h3-6,15H,7-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide?
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 527.25 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111917752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).