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

C17H26BrIN4O — CID 111096214

IUPAC1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN4O.HI/c18-14-4-2-13(3-5-14)15-12-16(15)21-17(19)20-6-1-7-22-8-10-23-11-9-22;/h2-5,15-16H,1,6-12H2,(H3,19,20,21);1H
InChIKeyRTOQWUNUTGFOIP-UHFFFAOYSA-N
MW509.23 g/mol
LogP2.55
Rot. Bonds6

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

1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111096214) has the molecular formula C17H26BrIN4O and a molecular weight of 509.23 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111096214
Molecular FormulaC17H26BrIN4O
Molecular Weight509.23 g/mol
Exact Mass508.03
IUPAC Name1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN4O.HI/c18-14-4-2-13(3-5-14)15-12-16(15)21-17(19)20-6-1-7-22-8-10-23-11-9-22;/h2-5,15-16H,1,6-12H2,(H3,19,20,21);1H
InChIKeyRTOQWUNUTGFOIP-UHFFFAOYSA-N
XLogP2.55
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.23
LogP ≤ 52.55
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-morpholin-4-ylpropyl)-1-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111046104
1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine
CID 111096189
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111818745
2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111819277
1-cyclohexyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059840
2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111807979
1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023507
2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110032189
1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111057007
1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059830
N-[2-(4-bromophenyl)cyclopropyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725788
1-(3-morpholin-4-ylpropyl)-2-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558587

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111096214) is 1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is I.N/C(=N\CCCN1CCOCC1)NC1CC1c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is RTOQWUNUTGFOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O.HI/c18-14-4-2-13(3-5-14)15-12-16(15)21-17(19)20-6-1-7-22-8-10-23-11-9-22;/h2-5,15-16H,1,6-12H2,(H3,19,20,21);1H.
What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 509.23 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111096214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).