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

C22H28IN5O — CID 111880460

IUPAC2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCc1ccn(-c2ccccc2)n1.I
InChIInChI=1S/C22H27N5O.HI/c1-3-23-22(24-16-18-10-8-9-13-21(18)28-4-2)25-17-19-14-15-27(26-19)20-11-6-5-7-12-20;/h5-15H,3-4,16-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyXUNVOTKCPAQDMK-UHFFFAOYSA-N
MW505.40 g/mol
LogP4.14
Rot. Bonds8

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

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111880460) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111880460
Molecular FormulaC22H28IN5O
Molecular Weight505.40 g/mol
Exact Mass505.13
IUPAC Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCc1ccn(-c2ccccc2)n1.I
InChIInChI=1S/C22H27N5O.HI/c1-3-23-22(24-16-18-10-8-9-13-21(18)28-4-2)25-17-19-14-15-27(26-19)20-11-6-5-7-12-20;/h5-15H,3-4,16-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyXUNVOTKCPAQDMK-UHFFFAOYSA-N
XLogP4.14
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 54.14
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

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111882054
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111202459
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264784
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111881421
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264785
N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941590
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881386
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111601952
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111881350
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111895444
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110983129
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191566

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111880460) is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCc1ccn(-c2ccccc2)n1.I.
What is the InChIKey of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is XUNVOTKCPAQDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-3-23-22(24-16-18-10-8-9-13-21(18)28-4-2)25-17-19-14-15-27(26-19)20-11-6-5-7-12-20;/h5-15H,3-4,16-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 4.14, 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-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111880460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).