2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide

C23H38IN5O — CID 111834922

IUPAC2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)C2CCCC2)CC1)NCCc1ccccc1.I
InChIInChI=1S/C23H37N5O.HI/c1-2-24-23(25-13-12-20-8-4-3-5-9-20)26-14-15-27-16-18-28(19-17-27)22(29)21-10-6-7-11-21;/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H2,24,25,26);1H
InChIKeyVMBADVYZJDDRTA-UHFFFAOYSA-N
MW527.50 g/mol
LogP2.74
Rot. Bonds8

About 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide

2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111834922) has the molecular formula C23H38IN5O and a molecular weight of 527.50 g/mol. Its IUPAC name is 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111834922
Molecular FormulaC23H38IN5O
Molecular Weight527.50 g/mol
Exact Mass527.21
IUPAC Name2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)C2CCCC2)CC1)NCCc1ccccc1.I
InChIInChI=1S/C23H37N5O.HI/c1-2-24-23(25-13-12-20-8-4-3-5-9-20)26-14-15-27-16-18-28(19-17-27)22(29)21-10-6-7-11-21;/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H2,24,25,26);1H
InChIKeyVMBADVYZJDDRTA-UHFFFAOYSA-N
XLogP2.74
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 52.74
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-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111567278
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111567316
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-(2-phenylethyl)guanidine
CID 111811866
1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111546094
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136926212
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136926559
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111839001
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199678
1-butan-2-yl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethylguanidine
CID 111545345
4-(cyclopentanecarbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819080
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172842
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-hexylguanidine
CID 111567285

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111834922) is 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CCN1CCN(C(=O)C2CCCC2)CC1)NCCc1ccccc1.I.
What is the InChIKey of 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is VMBADVYZJDDRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O.HI/c1-2-24-23(25-13-12-20-8-4-3-5-9-20)26-14-15-27-16-18-28(19-17-27)22(29)21-10-6-7-11-21;/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H2,24,25,26);1H.
What are the key properties of 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 527.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111834922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).