2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C21H30IN5O — CID 111598697

IUPAC2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCCN1CCN(CC/N=C(\N)Nc2cccc(Oc3ccccc3)c2)CC1.I
InChIInChI=1S/C21H29N5O.HI/c1-2-25-13-15-26(16-14-25)12-11-23-21(22)24-18-7-6-10-20(17-18)27-19-8-4-3-5-9-19;/h3-10,17H,2,11-16H2,1H3,(H3,22,23,24);1H
InChIKeyKZARGOUCHQXFGY-UHFFFAOYSA-N
MW495.41 g/mol
LogP3.46
Rot. Bonds7

About 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111598697) has the molecular formula C21H30IN5O and a molecular weight of 495.41 g/mol. Its IUPAC name is 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111598697
Molecular FormulaC21H30IN5O
Molecular Weight495.41 g/mol
Exact Mass495.15
IUPAC Name2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCCN1CCN(CC/N=C(\N)Nc2cccc(Oc3ccccc3)c2)CC1.I
InChIInChI=1S/C21H29N5O.HI/c1-2-25-13-15-26(16-14-25)12-11-23-21(22)24-18-7-6-10-20(17-18)27-19-8-4-3-5-9-19;/h3-10,17H,2,11-16H2,1H3,(H3,22,23,24);1H
InChIKeyKZARGOUCHQXFGY-UHFFFAOYSA-N
XLogP3.46
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 53.46
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-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111057155
1-(3,4-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057206
2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597433
2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111599202
1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111599573
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599072
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741
2-[(1-methylpyrrolidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111599414
1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057172
1-(3-phenoxyphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111598315
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597801

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111598697) is 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is CCN1CCN(CC/N=C(\N)Nc2cccc(Oc3ccccc3)c2)CC1.I.
What is the InChIKey of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is KZARGOUCHQXFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O.HI/c1-2-25-13-15-26(16-14-25)12-11-23-21(22)24-18-7-6-10-20(17-18)27-19-8-4-3-5-9-19;/h3-10,17H,2,11-16H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111598697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).