2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C18H28IN5O — CID 111882050

IUPAC2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCc1cnn(C)c1.I
InChIInChI=1S/C18H27N5O.HI/c1-4-19-18(20-11-10-15-12-22-23(3)14-15)21-13-16-8-6-7-9-17(16)24-5-2;/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyHZIOBBXIUNMZFT-UHFFFAOYSA-N
MW457.36 g/mol
LogP2.73
Rot. Bonds8

About 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111882050) has the molecular formula C18H28IN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111882050
Molecular FormulaC18H28IN5O
Molecular Weight457.36 g/mol
Exact Mass457.13
IUPAC Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCc1cnn(C)c1.I
InChIInChI=1S/C18H27N5O.HI/c1-4-19-18(20-11-10-15-12-22-23(3)14-15)21-13-16-8-6-7-9-17(16)24-5-2;/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyHZIOBBXIUNMZFT-UHFFFAOYSA-N
XLogP2.73
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 52.73
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-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555337
1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111690640
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170036
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111882078
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131475
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111881350
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213336
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191566
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111686584
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111636862
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111169915
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258452

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111882050) is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCCc1cnn(C)c1.I.
What is the InChIKey of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is HZIOBBXIUNMZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.HI/c1-4-19-18(20-11-10-15-12-22-23(3)14-15)21-13-16-8-6-7-9-17(16)24-5-2;/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111882050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).