2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

C18H34IN5O — CID 136926212

IUPAC2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCN1CCN(C(=O)C2CCCC2)CC1)NCC.I
InChIInChI=1S/C18H33N5O.HI/c1-3-9-20-18(19-4-2)21-10-11-22-12-14-23(15-13-22)17(24)16-7-5-6-8-16;/h3,16H,1,4-15H2,2H3,(H2,19,20,21);1H
InChIKeyQLMBIIACUXADEF-UHFFFAOYSA-N
MW463.41 g/mol
LogP1.68
Rot. Bonds7

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

2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136926212) has the molecular formula C18H34IN5O and a molecular weight of 463.41 g/mol. Its IUPAC name is 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID136926212
Molecular FormulaC18H34IN5O
Molecular Weight463.41 g/mol
Exact Mass463.18
IUPAC Name2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCN1CCN(C(=O)C2CCCC2)CC1)NCC.I
InChIInChI=1S/C18H33N5O.HI/c1-3-9-20-18(19-4-2)21-10-11-22-12-14-23(15-13-22)17(24)16-7-5-6-8-16;/h3,16H,1,4-15H2,2H3,(H2,19,20,21);1H
InChIKeyQLMBIIACUXADEF-UHFFFAOYSA-N
XLogP1.68
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 51.68
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136926559
1-butan-2-yl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethylguanidine
CID 111545345
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834922
N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444284
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine
CID 136926048
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-hexylguanidine
CID 111567285
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
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925929
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111567321
2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925847
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111834598

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (CID 136926212) is 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCN1CCN(C(=O)C2CCCC2)CC1)NCC.I.
What is the InChIKey of 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is QLMBIIACUXADEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O.HI/c1-3-9-20-18(19-4-2)21-10-11-22-12-14-23(15-13-22)17(24)16-7-5-6-8-16;/h3,16H,1,4-15H2,2H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 463.41 g/mol, XLogP of 1.68, 7 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-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136926212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).