1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C20H32IN5O — CID 111338994

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)NCCc1ccccc1OC.I
InChIInChI=1S/C20H31N5O.HI/c1-6-21-20(22-13-11-17-9-7-8-10-19(17)26-5)23-14-12-18-15(2)24-25(4)16(18)3;/h7-10H,6,11-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyYHWSXRAKIINLFO-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.00
Rot. Bonds8

About 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111338994) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111338994
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)NCCc1ccccc1OC.I
InChIInChI=1S/C20H31N5O.HI/c1-6-21-20(22-13-11-17-9-7-8-10-19(17)26-5)23-14-12-18-15(2)24-25(4)16(18)3;/h7-10H,6,11-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyYHWSXRAKIINLFO-UHFFFAOYSA-N
XLogP3.00
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.00
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

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111281495
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786753
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110913747
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111339659
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110913748
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951068
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707532
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111339894
2-butyl-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111150920
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339946
1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111402856
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339256

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111338994) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1c(C)nn(C)c1C)NCCc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is YHWSXRAKIINLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-6-21-20(22-13-11-17-9-7-8-10-19(17)26-5)23-14-12-18-15(2)24-25(4)16(18)3;/h7-10H,6,11-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111338994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).