2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C18H30BrIN4O2 — CID 110032189

IUPAC2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCOc1cc(Br)ccc1CCC/N=C(\N)NCCCN1CCOCC1.I
InChIInChI=1S/C18H29BrN4O2.HI/c1-24-17-14-16(19)6-5-15(17)4-2-7-21-18(20)22-8-3-9-23-10-12-25-13-11-23;/h5-6,14H,2-4,7-13H2,1H3,(H3,20,21,22);1H
InChIKeyXZNBLVZQRKZRSL-UHFFFAOYSA-N
MW541.27 g/mol
LogP2.63
Rot. Bonds9

About 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110032189) has the molecular formula C18H30BrIN4O2 and a molecular weight of 541.27 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID110032189
Molecular FormulaC18H30BrIN4O2
Molecular Weight541.27 g/mol
Exact Mass540.06
IUPAC Name2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCOc1cc(Br)ccc1CCC/N=C(\N)NCCCN1CCOCC1.I
InChIInChI=1S/C18H29BrN4O2.HI/c1-24-17-14-16(19)6-5-15(17)4-2-7-21-18(20)22-8-3-9-23-10-12-25-13-11-23;/h5-6,14H,2-4,7-13H2,1H3,(H3,20,21,22);1H
InChIKeyXZNBLVZQRKZRSL-UHFFFAOYSA-N
XLogP2.63
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.27
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 110032190
2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111807979
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111098935
2-[3-(2,4-dichlorophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111600639
2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110029294
2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111975583
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727
1-[2-(4-methoxyphenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111036224
2-[3-(4-hydroxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111816056
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971855
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111028270
1-[2-(2,5-difluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111600901

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110032189) is 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is COc1cc(Br)ccc1CCC/N=C(\N)NCCCN1CCOCC1.I.
What is the InChIKey of 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is XZNBLVZQRKZRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O2.HI/c1-24-17-14-16(19)6-5-15(17)4-2-7-21-18(20)22-8-3-9-23-10-12-25-13-11-23;/h5-6,14H,2-4,7-13H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 541.27 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110032189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).