1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide

C23H39IN4O — CID 111979070

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(NC(C)c2ccccc2)CCCC1)NC1CCC(O)CC1.I
InChIInChI=1S/C23H38N4O.HI/c1-3-24-22(26-20-11-13-21(28)14-12-20)25-17-23(15-7-8-16-23)27-18(2)19-9-5-4-6-10-19;/h4-6,9-10,18,20-21,27-28H,3,7-8,11-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyIYARHDGMDWDUTE-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.13
Rot. Bonds7

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide (PubChem CID 111979070) has the molecular formula C23H39IN4O and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide
PubChem CID111979070
Molecular FormulaC23H39IN4O
Molecular Weight514.50 g/mol
Exact Mass514.22
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(NC(C)c2ccccc2)CCCC1)NC1CCC(O)CC1.I
InChIInChI=1S/C23H38N4O.HI/c1-3-24-22(26-20-11-13-21(28)14-12-20)25-17-23(15-7-8-16-23)27-18(2)19-9-5-4-6-10-19;/h4-6,9-10,18,20-21,27-28H,3,7-8,11-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyIYARHDGMDWDUTE-UHFFFAOYSA-N
XLogP4.13
TPSA68.68 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.13
H-Bond Donors ≤ 54
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-(3,3-diphenylpropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190741
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111189715
1-cyclopropyl-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 110989018
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine
CID 111994159
2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189743
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979201
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111825925
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979312
1-cyclopropyl-1-methyl-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine
CID 110031198
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190183
1-ethyl-2-(2-ethylbutyl)-3-(4-hydroxycyclohexyl)guanidine
CID 111979471

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide (CID 111979070) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(NC(C)c2ccccc2)CCCC1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide?
The InChIKey is IYARHDGMDWDUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O.HI/c1-3-24-22(26-20-11-13-21(28)14-12-20)25-17-23(15-7-8-16-23)27-18(2)19-9-5-4-6-10-19;/h4-6,9-10,18,20-21,27-28H,3,7-8,11-17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide has a molecular weight of 514.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111979070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).