2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide

C20H27BrIN3O3 — CID 111752735

IUPAC2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(C)Oc2ccccc2Br)cc1OC.I
InChIInChI=1S/C20H26BrN3O3.HI/c1-14(27-17-7-5-4-6-16(17)21)13-24-20(22)23-11-10-15-8-9-18(25-2)19(12-15)26-3;/h4-9,12,14H,10-11,13H2,1-3H3,(H3,22,23,24);1H
InChIKeyBYOVNHWYKXGHHX-UHFFFAOYSA-N
MW564.26 g/mol
LogP4.00
Rot. Bonds9

About 2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide

2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111752735) has the molecular formula C20H27BrIN3O3 and a molecular weight of 564.26 g/mol. Its IUPAC name is 2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111752735
Molecular FormulaC20H27BrIN3O3
Molecular Weight564.26 g/mol
Exact Mass563.03
IUPAC Name2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(C)Oc2ccccc2Br)cc1OC.I
InChIInChI=1S/C20H26BrN3O3.HI/c1-14(27-17-7-5-4-6-16(17)21)13-24-20(22)23-11-10-15-8-9-18(25-2)19(12-15)26-3;/h4-9,12,14H,10-11,13H2,1-3H3,(H3,22,23,24);1H
InChIKeyBYOVNHWYKXGHHX-UHFFFAOYSA-N
XLogP4.00
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.26
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111821605
2-[2-(2-bromophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111752766
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111099797
2-[2-(2-chlorophenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111821493
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine
CID 111056423
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111815995
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
1-hexyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820601
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029765
1-(3-ethoxypropyl)-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682363

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111752735) is 2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CC(C)Oc2ccccc2Br)cc1OC.I.
What is the InChIKey of 2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is BYOVNHWYKXGHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O3.HI/c1-14(27-17-7-5-4-6-16(17)21)13-24-20(22)23-11-10-15-8-9-18(25-2)19(12-15)26-3;/h4-9,12,14H,10-11,13H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 564.26 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111752735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).