1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

C22H38IN5O — CID 111190517

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ccccc2)CC1)NC1CCC(O)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-2-23-22(25-19-9-11-21(28)12-10-19)24-13-6-14-26-15-17-27(18-16-26)20-7-4-3-5-8-20;/h3-5,7-8,19,21,28H,2,6,9-18H2,1H3,(H2,23,24,25);1H
InChIKeyOGMFRRBGYUSRRS-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.68
Rot. Bonds7

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111190517) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111190517
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ccccc2)CC1)NC1CCC(O)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-2-23-22(25-19-9-11-21(28)12-10-19)24-13-6-14-26-15-17-27(18-16-26)20-7-4-3-5-8-20;/h3-5,7-8,19,21,28H,2,6,9-18H2,1H3,(H2,23,24,25);1H
InChIKeyOGMFRRBGYUSRRS-UHFFFAOYSA-N
XLogP2.68
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111189677
1-ethyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318459
ethyl 4-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329323
1-ethyl-3-(4-hydroxycyclohexyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111190319
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111190094
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111189904
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018122
1-cyclopropyl-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110989230
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
1-ethyl-3-(2-methoxyethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110940489
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111190623
2-(3,3-diphenylpropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190741

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111190517) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCN(c2ccccc2)CC1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is OGMFRRBGYUSRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-2-23-22(25-19-9-11-21(28)12-10-19)24-13-6-14-26-15-17-27(18-16-26)20-7-4-3-5-8-20;/h3-5,7-8,19,21,28H,2,6,9-18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111190517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).