2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C21H36IN5O — CID 111172842

IUPAC2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C21H35N5O.HI/c1-4-22-21(24-18(2)10-11-20-8-6-5-7-9-20)23-12-13-25-14-16-26(17-15-25)19(3)27;/h5-9,18H,4,10-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyYNGNPLIEWAUKOB-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.34
Rot. Bonds8

About 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111172842) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111172842
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C21H35N5O.HI/c1-4-22-21(24-18(2)10-11-20-8-6-5-7-9-20)23-12-13-25-14-16-26(17-15-25)19(3)27;/h5-9,18H,4,10-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyYNGNPLIEWAUKOB-UHFFFAOYSA-N
XLogP2.34
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.34
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-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948175
1-ethyl-3-(4-phenylbutan-2-yl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111171954
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948176
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199678
1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111172137
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127254
1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761600
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952597
1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172193
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171873
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834922
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172208

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111172842) is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCN1CCN(C(C)=O)CC1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is YNGNPLIEWAUKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-4-22-21(24-18(2)10-11-20-8-6-5-7-9-20)23-12-13-25-14-16-26(17-15-25)19(3)27;/h5-9,18H,4,10-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111172842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).