2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide

C23H37IN6OS — CID 111273138

IUPAC2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C23H36N6OS.HI/c1-4-24-22(28(2)17-18-30-20-13-6-5-7-14-20)25-16-10-15-21-26-27-23(31-3)29(21)19-11-8-9-12-19;/h5-7,13-14,19H,4,8-12,15-18H2,1-3H3,(H,24,25);1H
InChIKeyMEXHDNBUASYKNA-UHFFFAOYSA-N
MW572.56 g/mol
LogP4.64
Rot. Bonds11

About 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111273138) has the molecular formula C23H37IN6OS and a molecular weight of 572.56 g/mol. Its IUPAC name is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111273138
Molecular FormulaC23H37IN6OS
Molecular Weight572.56 g/mol
Exact Mass572.18
IUPAC Name2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C23H36N6OS.HI/c1-4-24-22(28(2)17-18-30-20-13-6-5-7-14-20)25-16-10-15-21-26-27-23(31-3)29(21)19-11-8-9-12-19;/h5-7,13-14,19H,4,8-12,15-18H2,1-3H3,(H,24,25);1H
InChIKeyMEXHDNBUASYKNA-UHFFFAOYSA-N
XLogP4.64
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273600
1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine
CID 111160054
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111418415
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949081
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126729
3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444
2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274082
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161902
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine
CID 110934983
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111063958
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111273666
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513962

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111273138) is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)N(C)CCOc1ccccc1.I.
What is the InChIKey of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is MEXHDNBUASYKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6OS.HI/c1-4-24-22(28(2)17-18-30-20-13-6-5-7-14-20)25-16-10-15-21-26-27-23(31-3)29(21)19-11-8-9-12-19;/h5-7,13-14,19H,4,8-12,15-18H2,1-3H3,(H,24,25);1H.
What are the key properties of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 572.56 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111273138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).