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

C18H29BrN4O2 — CID 110032190

IUPAC2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCOc1cc(Br)ccc1CCC/N=C(\N)NCCCN1CCOCC1
InChIInChI=1S/C18H29BrN4O2/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)
InChIKeyQIBNSSABXRBQMZ-UHFFFAOYSA-N
MW413.36 g/mol
LogP2.02
Rot. Bonds9

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

2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 110032190) has the molecular formula C18H29BrN4O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
PubChem CID110032190
Molecular FormulaC18H29BrN4O2
Molecular Weight413.36 g/mol
Exact Mass412.15
IUPAC Name2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCOc1cc(Br)ccc1CCC/N=C(\N)NCCCN1CCOCC1
InChIInChI=1S/C18H29BrN4O2/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)
InChIKeyQIBNSSABXRBQMZ-UHFFFAOYSA-N
XLogP2.02
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 52.02
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'}

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Related Compounds

2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110032189
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-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111975583
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-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110029294
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727
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?
The IUPAC name of 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine (CID 110032190) is 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine is COc1cc(Br)ccc1CCC/N=C(\N)NCCCN1CCOCC1.
What is the InChIKey of 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is QIBNSSABXRBQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O2/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).
What are the key properties of 2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine?
2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 413.36 g/mol, XLogP of 2.02, 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 is sourced from PubChem (CID 110032190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).