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

C21H33IN4O2 — CID 111189767

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-2-22-21(24-17-8-12-19(26)13-9-17)23-15-16-6-10-18(11-7-16)25-14-4-3-5-20(25)27;/h6-7,10-11,17,19,26H,2-5,8-9,12-15H2,1H3,(H2,22,23,24);1H
InChIKeyJLCALTREPGKOJL-UHFFFAOYSA-N
MW500.43 g/mol
LogP3.18
Rot. Bonds5

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

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111189767) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111189767
Molecular FormulaC21H33IN4O2
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-2-22-21(24-17-8-12-19(26)13-9-17)23-15-16-6-10-18(11-7-16)25-14-4-3-5-20(25)27;/h6-7,10-11,17,19,26H,2-5,8-9,12-15H2,1H3,(H2,22,23,24);1H
InChIKeyJLCALTREPGKOJL-UHFFFAOYSA-N
XLogP3.18
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 53.18
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-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110987807
1-cyclopentyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110989816
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317235
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111142821
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111190030
1-tert-butyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110964376
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180382
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415848
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415849
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111189767) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JLCALTREPGKOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-2-22-21(24-17-8-12-19(26)13-9-17)23-15-16-6-10-18(11-7-16)25-14-4-3-5-20(25)27;/h6-7,10-11,17,19,26H,2-5,8-9,12-15H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111189767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).