1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C19H30IN5O — CID 111388347

IUPAC1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cc(C)ccc1OC)NCCc1cnn(C)c1.I
InChIInChI=1S/C19H29N5O.HI/c1-5-20-19(21-10-8-16-13-23-24(3)14-16)22-11-9-17-12-15(2)6-7-18(17)25-4;/h6-7,12-14H,5,8-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyVXXFKOTUXJXHHP-UHFFFAOYSA-N
MW471.39 g/mol
LogP2.70
Rot. Bonds8

About 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111388347) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111388347
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cc(C)ccc1OC)NCCc1cnn(C)c1.I
InChIInChI=1S/C19H29N5O.HI/c1-5-20-19(21-10-8-16-13-23-24(3)14-16)22-11-9-17-12-15(2)6-7-18(17)25-4;/h6-7,12-14H,5,8-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyVXXFKOTUXJXHHP-UHFFFAOYSA-N
XLogP2.70
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 52.70
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-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111767938
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111388562
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388980
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972798
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111767974
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708304
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111767958
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125766
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349001
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111882050
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833578

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111388347) is 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1cc(C)ccc1OC)NCCc1cnn(C)c1.I.
What is the InChIKey of 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VXXFKOTUXJXHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-5-20-19(21-10-8-16-13-23-24(3)14-16)22-11-9-17-12-15(2)6-7-18(17)25-4;/h6-7,12-14H,5,8-11H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111388347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).