3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C18H27BrIN3O — CID 109381421

IUPAC3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2cccc(Br)c2)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H26BrN3O.HI/c1-20-17(22(2)11-14-6-9-23-12-14)21-13-18(7-8-18)15-4-3-5-16(19)10-15;/h3-5,10,14H,6-9,11-13H2,1-2H3,(H,20,21);1H
InChIKeyIJRAOSYFVUWSCJ-UHFFFAOYSA-N
MW508.24 g/mol
LogP3.64
Rot. Bonds5

About 3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109381421) has the molecular formula C18H27BrIN3O and a molecular weight of 508.24 g/mol. Its IUPAC name is 3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109381421
Molecular FormulaC18H27BrIN3O
Molecular Weight508.24 g/mol
Exact Mass507.04
IUPAC Name3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2cccc(Br)c2)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H26BrN3O.HI/c1-20-17(22(2)11-14-6-9-23-12-14)21-13-18(7-8-18)15-4-3-5-16(19)10-15;/h3-5,10,14H,6-9,11-13H2,1-2H3,(H,20,21);1H
InChIKeyIJRAOSYFVUWSCJ-UHFFFAOYSA-N
XLogP3.64
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.24
LogP ≤ 53.64
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'}

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Related Compounds

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 109384582
1,2-dimethyl-3-[[1-(3-methylphenyl)cyclohexyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383124
3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384532
3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381697
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 109386462
3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382518
N-[3-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 109383131
1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383885
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
1,2-dimethyl-3-[3-(N-methylanilino)propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383919
3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382189

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109381421) is 3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCC1(c2cccc(Br)c2)CC1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is IJRAOSYFVUWSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O.HI/c1-20-17(22(2)11-14-6-9-23-12-14)21-13-18(7-8-18)15-4-3-5-16(19)10-15;/h3-5,10,14H,6-9,11-13H2,1-2H3,(H,20,21);1H.
What are the key properties of 3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 508.24 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109381421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).