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

C22H35IN4O — CID 111256230

IUPAC1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NC1CCC(C)CC1.I
InChIInChI=1S/C22H34N4O.HI/c1-3-23-22(25-20-11-9-17(2)10-12-20)24-15-18-6-4-7-19(14-18)16-26-13-5-8-21(26)27;/h4,6-7,14,17,20H,3,5,8-13,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyJOHUXJXYLZWIPC-UHFFFAOYSA-N
MW498.45 g/mol
LogP4.06
Rot. Bonds6

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

1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111256230) has the molecular formula C22H35IN4O and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111256230
Molecular FormulaC22H35IN4O
Molecular Weight498.45 g/mol
Exact Mass498.19
IUPAC Name1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NC1CCC(C)CC1.I
InChIInChI=1S/C22H34N4O.HI/c1-3-23-22(25-20-11-9-17(2)10-12-20)24-15-18-6-4-7-19(14-18)16-26-13-5-8-21(26)27;/h4,6-7,14,17,20H,3,5,8-13,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyJOHUXJXYLZWIPC-UHFFFAOYSA-N
XLogP4.06
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111256231
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110985563
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
N-ethyl-4-methyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111210904
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111190030
N-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927820
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111244374
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256234
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109417311
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111627599
1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342742
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111250240

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111256230) is 1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NC1CCC(C)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JOHUXJXYLZWIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.HI/c1-3-23-22(25-20-11-9-17(2)10-12-20)24-15-18-6-4-7-19(14-18)16-26-13-5-8-21(26)27;/h4,6-7,14,17,20H,3,5,8-13,15-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111256230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).