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

C22H43IN6O2 — CID 111834598

IUPAC1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCN1CCN(C(=O)C2CCCC2)CC1.I
InChIInChI=1S/C22H42N6O2.HI/c1-3-23-22(25-18-19(2)27-14-16-30-17-15-27)24-8-9-26-10-12-28(13-11-26)21(29)20-6-4-5-7-20;/h19-20H,3-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyRGECGXCAQVOPAD-UHFFFAOYSA-N
MW550.53 g/mol
LogP1.21
Rot. Bonds8

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

1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111834598) has the molecular formula C22H43IN6O2 and a molecular weight of 550.53 g/mol. Its IUPAC name is 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111834598
Molecular FormulaC22H43IN6O2
Molecular Weight550.53 g/mol
Exact Mass550.25
IUPAC Name1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCN1CCN(C(=O)C2CCCC2)CC1.I
InChIInChI=1S/C22H42N6O2.HI/c1-3-23-22(25-18-19(2)27-14-16-30-17-15-27)24-8-9-26-10-12-28(13-11-26)21(29)20-6-4-5-7-20;/h19-20H,3-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyRGECGXCAQVOPAD-UHFFFAOYSA-N
XLogP1.21
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-2-[2-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187385
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417114
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
1-(2-cycloheptyloxyethyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111576194
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188264
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021679
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-hexylguanidine
CID 111567285
1-butan-2-yl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethylguanidine
CID 111545345
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109429802
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188316
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136926212
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111021240

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111834598) is 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1)NCCN1CCN(C(=O)C2CCCC2)CC1.I.
What is the InChIKey of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is RGECGXCAQVOPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O2.HI/c1-3-23-22(25-18-19(2)27-14-16-30-17-15-27)24-8-9-26-10-12-28(13-11-26)21(29)20-6-4-5-7-20;/h19-20H,3-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 550.53 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111834598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).