N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H31BrIN3O — CID 111737792

IUPACN'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Br)c2)CCC1)N1CCC(COC)C1.I
InChIInChI=1S/C20H30BrN3O.HI/c1-3-22-19(24-11-8-16(13-24)14-25-2)23-15-20(9-5-10-20)17-6-4-7-18(21)12-17;/h4,6-7,12,16H,3,5,8-11,13-15H2,1-2H3,(H,22,23);1H
InChIKeyASFOITZSZGREHB-UHFFFAOYSA-N
MW536.30 g/mol
LogP4.42
Rot. Bonds6

About N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111737792) has the molecular formula C20H31BrIN3O and a molecular weight of 536.30 g/mol. Its IUPAC name is N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111737792
Molecular FormulaC20H31BrIN3O
Molecular Weight536.30 g/mol
Exact Mass535.07
IUPAC NameN'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Br)c2)CCC1)N1CCC(COC)C1.I
InChIInChI=1S/C20H30BrN3O.HI/c1-3-22-19(24-11-8-16(13-24)14-25-2)23-15-20(9-5-10-20)17-6-4-7-18(21)12-17;/h4,6-7,12,16H,3,5,8-11,13-15H2,1-2H3,(H,22,23);1H
InChIKeyASFOITZSZGREHB-UHFFFAOYSA-N
XLogP4.42
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.30
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737913
N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111735201
N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111737822
N-ethyl-N'-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737817
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylcyclopropyl)methyl]pyrrolidine-1-carboximidamide
CID 111746992
N'-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747881
(3R)-N-ethyl-3-hydroxy-N'-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550201
N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111978372
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111572762
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111572766
N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736881
N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735246

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111737792) is N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2cccc(Br)c2)CCC1)N1CCC(COC)C1.I.
What is the InChIKey of N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ASFOITZSZGREHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O.HI/c1-3-22-19(24-11-8-16(13-24)14-25-2)23-15-20(9-5-10-20)17-6-4-7-18(21)12-17;/h4,6-7,12,16H,3,5,8-11,13-15H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 536.30 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111737792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).