1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide

C22H36FIN4O — CID 111990416

IUPAC1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)NC1CCN(Cc2ccc(F)cc2)CC1.I
InChIInChI=1S/C22H35FN4O.HI/c1-2-24-21(25-17-22(28)12-4-3-5-13-22)26-20-10-14-27(15-11-20)16-18-6-8-19(23)9-7-18;/h6-9,20,28H,2-5,10-17H2,1H3,(H2,24,25,26);1H
InChIKeyQWGDRDRNRTTWFY-UHFFFAOYSA-N
MW518.46 g/mol
LogP3.66
Rot. Bonds6

About 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111990416) has the molecular formula C22H36FIN4O and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111990416
Molecular FormulaC22H36FIN4O
Molecular Weight518.46 g/mol
Exact Mass518.19
IUPAC Name1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)NC1CCN(Cc2ccc(F)cc2)CC1.I
InChIInChI=1S/C22H35FN4O.HI/c1-2-24-21(25-17-22(28)12-4-3-5-13-22)26-20-10-14-27(15-11-20)16-18-6-8-19(23)9-7-18;/h6-9,20,28H,2-5,10-17H2,1H3,(H2,24,25,26);1H
InChIKeyQWGDRDRNRTTWFY-UHFFFAOYSA-N
XLogP3.66
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 53.66
H-Bond Donors ≤ 53
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

1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111990084
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 110986002
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111548964
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 111990459
1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111992395
1-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571054
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111995028
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018480
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111997536
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine
CID 111993689
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995365

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide (CID 111990416) is 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(O)CCCCC1)NC1CCN(Cc2ccc(F)cc2)CC1.I.
What is the InChIKey of 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is QWGDRDRNRTTWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN4O.HI/c1-2-24-21(25-17-22(28)12-4-3-5-13-22)26-20-10-14-27(15-11-20)16-18-6-8-19(23)9-7-18;/h6-9,20,28H,2-5,10-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 518.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111990416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).