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

C19H31IN6 — CID 111515646

IUPAC1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCn1cnnc1)NC(C)c1ccc(CC)cc1.I
InChIInChI=1S/C19H30N6.HI/c1-4-17-8-10-18(11-9-17)16(3)24-19(20-5-2)21-12-6-7-13-25-14-22-23-15-25;/h8-11,14-16H,4-7,12-13H2,1-3H3,(H2,20,21,24);1H
InChIKeyJBCIVOFKTBLDNP-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.56
Rot. Bonds9

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

1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (PubChem CID 111515646) has the molecular formula C19H31IN6 and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
PubChem CID111515646
Molecular FormulaC19H31IN6
Molecular Weight470.40 g/mol
Exact Mass470.17
IUPAC Name1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCn1cnnc1)NC(C)c1ccc(CC)cc1.I
InChIInChI=1S/C19H30N6.HI/c1-4-17-8-10-18(11-9-17)16(3)24-19(20-5-2)21-12-6-7-13-25-14-22-23-15-25;/h8-11,14-16H,4-7,12-13H2,1-3H3,(H2,20,21,24);1H
InChIKeyJBCIVOFKTBLDNP-UHFFFAOYSA-N
XLogP3.56
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.56
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-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111518649
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515382
1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111510340
1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516249
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298596
2-butyl-1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515631
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
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514755
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513351
N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111516610
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949289

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (CID 111515646) is 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCn1cnnc1)NC(C)c1ccc(CC)cc1.I.
What is the InChIKey of 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The InChIKey is JBCIVOFKTBLDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6.HI/c1-4-17-8-10-18(11-9-17)16(3)24-19(20-5-2)21-12-6-7-13-25-14-22-23-15-25;/h8-11,14-16H,4-7,12-13H2,1-3H3,(H2,20,21,24);1H.
What are the key properties of 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111515646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).