2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C20H36IN5 — CID 111070469

IUPAC2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCCN1CCN(CC(C)C/N=C(\N)Nc2cccc(C(C)C)c2)CC1.I
InChIInChI=1S/C20H35N5.HI/c1-5-24-9-11-25(12-10-24)15-17(4)14-22-20(21)23-19-8-6-7-18(13-19)16(2)3;/h6-8,13,16-17H,5,9-12,14-15H2,1-4H3,(H3,21,22,23);1H
InChIKeyNEINARVDSWNJAI-UHFFFAOYSA-N
MW473.45 g/mol
LogP3.43
Rot. Bonds7

About 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111070469) has the molecular formula C20H36IN5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111070469
Molecular FormulaC20H36IN5
Molecular Weight473.45 g/mol
Exact Mass473.20
IUPAC Name2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCCN1CCN(CC(C)C/N=C(\N)Nc2cccc(C(C)C)c2)CC1.I
InChIInChI=1S/C20H35N5.HI/c1-5-24-9-11-25(12-10-24)15-17(4)14-22-20(21)23-19-8-6-7-18(13-19)16(2)3;/h6-8,13,16-17H,5,9-12,14-15H2,1-4H3,(H3,21,22,23);1H
InChIKeyNEINARVDSWNJAI-UHFFFAOYSA-N
XLogP3.43
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine
CID 110927374
1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111070455
2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111070570
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554
2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111599202
2-[2-(4-ethylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110927127
2-(2-methyl-3-morpholin-4-ylpropyl)-1-phenylguanidine
CID 111439306
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070215
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074690
2-(3-hydroxy-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111799934
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
1-(4-ethylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070246

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111070469) is 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CCN1CCN(CC(C)C/N=C(\N)Nc2cccc(C(C)C)c2)CC1.I.
What is the InChIKey of 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is NEINARVDSWNJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.HI/c1-5-24-9-11-25(12-10-24)15-17(4)14-22-20(21)23-19-8-6-7-18(13-19)16(2)3;/h6-8,13,16-17H,5,9-12,14-15H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 473.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111070469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).