1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide

C18H29BrIN3O2 — CID 109469406

IUPAC1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2cc(Br)c(OC)c(OC)c2)CCC1.I
InChIInChI=1S/C18H28BrN3O2.HI/c1-5-18(7-6-8-18)12-22-17(20-2)21-11-13-9-14(19)16(24-4)15(10-13)23-3;/h9-10H,5-8,11-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyCHBIULFLDXDCQD-UHFFFAOYSA-N
MW526.26 g/mol
LogP4.33
Rot. Bonds7

About 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide

1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109469406) has the molecular formula C18H29BrIN3O2 and a molecular weight of 526.26 g/mol. Its IUPAC name is 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109469406
Molecular FormulaC18H29BrIN3O2
Molecular Weight526.26 g/mol
Exact Mass525.05
IUPAC Name1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2cc(Br)c(OC)c(OC)c2)CCC1.I
InChIInChI=1S/C18H28BrN3O2.HI/c1-5-18(7-6-8-18)12-22-17(20-2)21-11-13-9-14(19)16(24-4)15(10-13)23-3;/h9-10H,5-8,11-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyCHBIULFLDXDCQD-UHFFFAOYSA-N
XLogP4.33
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.26
LogP ≤ 54.33
H-Bond Donors ≤ 52
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

1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110930422
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 109469059
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470554
1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109469717
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415268
N-ethyl-2-[4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 109470800
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468588
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
1-(3-bromo-4,5-dimethoxyphenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735823
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949219
1-[(1-ethylcyclobutyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109468925

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide (CID 109469406) is 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide is CCC1(CN/C(=N\C)NCc2cc(Br)c(OC)c(OC)c2)CCC1.I.
What is the InChIKey of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is CHBIULFLDXDCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O2.HI/c1-5-18(7-6-8-18)12-22-17(20-2)21-11-13-9-14(19)16(24-4)15(10-13)23-3;/h9-10H,5-8,11-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.26 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109469406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).