1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C20H34BrIN4O — CID 111402326

IUPAC1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC1CCN(c2ccc(Br)cc2)C1.I
InChIInChI=1S/C20H33BrN4O.HI/c1-16(2)15-26-12-4-10-23-20(22-3)24-13-17-9-11-25(14-17)19-7-5-18(21)6-8-19;/h5-8,16-17H,4,9-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyZIESVCFYRGUCQO-UHFFFAOYSA-N
MW553.33 g/mol
LogP4.12
Rot. Bonds9

About 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111402326) has the molecular formula C20H34BrIN4O and a molecular weight of 553.33 g/mol. Its IUPAC name is 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111402326
Molecular FormulaC20H34BrIN4O
Molecular Weight553.33 g/mol
Exact Mass552.10
IUPAC Name1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC1CCN(c2ccc(Br)cc2)C1.I
InChIInChI=1S/C20H33BrN4O.HI/c1-16(2)15-26-12-4-10-23-20(22-3)24-13-17-9-11-25(14-17)19-7-5-18(21)6-8-19;/h5-8,16-17H,4,9-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyZIESVCFYRGUCQO-UHFFFAOYSA-N
XLogP4.12
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.33
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400685
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111076763
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400549
2-methyl-1-(3-methylbutyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110978614
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605817
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150958
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992840
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111918030
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111917772
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine
CID 110992841
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977293
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192134

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111402326) is 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCC1CCN(c2ccc(Br)cc2)C1.I.
What is the InChIKey of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is ZIESVCFYRGUCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrN4O.HI/c1-16(2)15-26-12-4-10-23-20(22-3)24-13-17-9-11-25(14-17)19-7-5-18(21)6-8-19;/h5-8,16-17H,4,9-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 553.33 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111402326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).