1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide

C18H26BrIN6 — CID 111700184

IUPAC1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cnnc1CC)NC1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C18H25BrN6.HI/c1-3-17-24-22-12-25(17)10-9-21-18(20-4-2)23-16-11-15(16)13-5-7-14(19)8-6-13;/h5-8,12,15-16H,3-4,9-11H2,1-2H3,(H2,20,21,23);1H
InChIKeyXCLXJSPVAAVIGR-UHFFFAOYSA-N
MW533.26 g/mol
LogP3.33
Rot. Bonds7

About 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide

1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111700184) has the molecular formula C18H26BrIN6 and a molecular weight of 533.26 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111700184
Molecular FormulaC18H26BrIN6
Molecular Weight533.26 g/mol
Exact Mass532.04
IUPAC Name1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cnnc1CC)NC1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C18H25BrN6.HI/c1-3-17-24-22-12-25(17)10-9-21-18(20-4-2)23-16-11-15(16)13-5-7-14(19)8-6-13;/h5-8,12,15-16H,3-4,9-11H2,1-2H3,(H2,20,21,23);1H
InChIKeyXCLXJSPVAAVIGR-UHFFFAOYSA-N
XLogP3.33
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.26
LogP ≤ 53.33
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

1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111495550
1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894878
1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110975421
1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015281
1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111698714
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518112
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111512042
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700508
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine
CID 111509961
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701356
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111519329

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (CID 111700184) is 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCn1cnnc1CC)NC1CC1c1ccc(Br)cc1.I.
What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XCLXJSPVAAVIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN6.HI/c1-3-17-24-22-12-25(17)10-9-21-18(20-4-2)23-16-11-15(16)13-5-7-14(19)8-6-13;/h5-8,12,15-16H,3-4,9-11H2,1-2H3,(H2,20,21,23);1H.
What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 533.26 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111700184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).