N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C19H30BrIN4O — CID 111735826

IUPACN-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(c2ccc(Br)cc2)C1)N1CCC(COC)C1.I
InChIInChI=1S/C19H29BrN4O.HI/c1-21-19(24-10-8-16(13-24)14-25-2)22-11-15-7-9-23(12-15)18-5-3-17(20)4-6-18;/h3-6,15-16H,7-14H2,1-2H3,(H,21,22);1H
InChIKeyWQOFSBUIAFXHDY-UHFFFAOYSA-N
MW537.28 g/mol
LogP3.44
Rot. Bonds5

About N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111735826) has the molecular formula C19H30BrIN4O and a molecular weight of 537.28 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111735826
Molecular FormulaC19H30BrIN4O
Molecular Weight537.28 g/mol
Exact Mass536.06
IUPAC NameN-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(c2ccc(Br)cc2)C1)N1CCC(COC)C1.I
InChIInChI=1S/C19H29BrN4O.HI/c1-21-19(24-10-8-16(13-24)14-25-2)22-11-15-7-9-23(12-15)18-5-3-17(20)4-6-18;/h3-6,15-16H,7-14H2,1-2H3,(H,21,22);1H
InChIKeyWQOFSBUIAFXHDY-UHFFFAOYSA-N
XLogP3.44
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.28
LogP ≤ 53.44
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-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738660
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]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992840
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210568
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737430
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine
CID 110992841
4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111242727
N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426757
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150958
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737407
3-(methoxymethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737722

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111735826) is N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(c2ccc(Br)cc2)C1)N1CCC(COC)C1.I.
What is the InChIKey of N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WQOFSBUIAFXHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O.HI/c1-21-19(24-10-8-16(13-24)14-25-2)22-11-15-7-9-23(12-15)18-5-3-17(20)4-6-18;/h3-6,15-16H,7-14H2,1-2H3,(H,21,22);1H.
What are the key properties of N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 537.28 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111735826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).