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

C17H28BrIN4O — CID 111807979

IUPAC2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCc1cccc(Br)c1)NCCCN1CCOCC1
InChIInChI=1S/C17H27BrN4O.HI/c18-16-6-1-4-15(14-16)5-2-7-20-17(19)21-8-3-9-22-10-12-23-13-11-22;/h1,4,6,14H,2-3,5,7-13H2,(H3,19,20,21);1H
InChIKeyNTRHMMUATHTZMD-UHFFFAOYSA-N
MW511.25 g/mol
LogP2.63
Rot. Bonds8

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

2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111807979) has the molecular formula C17H28BrIN4O and a molecular weight of 511.25 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111807979
Molecular FormulaC17H28BrIN4O
Molecular Weight511.25 g/mol
Exact Mass510.05
IUPAC Name2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCc1cccc(Br)c1)NCCCN1CCOCC1
InChIInChI=1S/C17H27BrN4O.HI/c18-16-6-1-4-15(14-16)5-2-7-20-17(19)21-8-3-9-22-10-12-23-13-11-22;/h1,4,6,14H,2-3,5,7-13H2,(H3,19,20,21);1H
InChIKeyNTRHMMUATHTZMD-UHFFFAOYSA-N
XLogP2.63
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.25
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111816056
2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110032189
2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 110032190
1-(3-morpholin-4-ylpropyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111074310
2-(3-morpholin-4-ylpropyl)-1-(2-naphthalen-2-ylethyl)guanidine
CID 111069794
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111816249
2-(3-morpholin-4-ylpropyl)-1-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111068945
1-(3-morpholin-4-ylpropyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018535
2-[3-(2,4-dichlorophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111600639
2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111065206
1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111069355
1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111057007

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111807979) is 2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is I.N/C(=N\CCCc1cccc(Br)c1)NCCCN1CCOCC1.
What is the InChIKey of 2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is NTRHMMUATHTZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O.HI/c18-16-6-1-4-15(14-16)5-2-7-20-17(19)21-8-3-9-22-10-12-23-13-11-22;/h1,4,6,14H,2-3,5,7-13H2,(H3,19,20,21);1H.
What are the key properties of 2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 511.25 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111807979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).