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

C17H26ClIN6 — CID 111515382

IUPAC1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCn1cnnc1)NC(C)c1ccccc1Cl.I
InChIInChI=1S/C17H25ClN6.HI/c1-3-19-17(20-10-6-7-11-24-12-21-22-13-24)23-14(2)15-8-4-5-9-16(15)18;/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3,(H2,19,20,23);1H
InChIKeyGOMVEIGJXOXAOP-UHFFFAOYSA-N
MW476.79 g/mol
LogP3.65
Rot. Bonds8

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

1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (PubChem CID 111515382) has the molecular formula C17H26ClIN6 and a molecular weight of 476.79 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
PubChem CID111515382
Molecular FormulaC17H26ClIN6
Molecular Weight476.79 g/mol
Exact Mass476.10
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCn1cnnc1)NC(C)c1ccccc1Cl.I
InChIInChI=1S/C17H25ClN6.HI/c1-3-19-17(20-10-6-7-11-24-12-21-22-13-24)23-14(2)15-8-4-5-9-16(15)18;/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3,(H2,19,20,23);1H
InChIKeyGOMVEIGJXOXAOP-UHFFFAOYSA-N
XLogP3.65
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.79
LogP ≤ 53.65
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

1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516249
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515646
1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111510340
1-[1-(2-chlorophenyl)ethyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111500928
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111518649
1-[1-(2-chlorophenyl)ethyl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111980895
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111319541
1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513002
1-ethyl-3-(2-phenylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111510581
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513351
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515774
2-[[[1-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111319516

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (CID 111515382) is 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCn1cnnc1)NC(C)c1ccccc1Cl.I.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The InChIKey is GOMVEIGJXOXAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6.HI/c1-3-19-17(20-10-6-7-11-24-12-21-22-13-24)23-14(2)15-8-4-5-9-16(15)18;/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3,(H2,19,20,23);1H.
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide has a molecular weight of 476.79 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111515382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).