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

C22H35IN4O — CID 109469757

IUPAC1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCC1(CC)CCC1.I
InChIInChI=1S/C22H34N4O.HI/c1-3-22(12-8-13-22)17-25-21(23-4-2)24-15-18-9-5-6-10-19(18)16-26-14-7-11-20(26)27;/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyHLBRXVQJPXFLAS-UHFFFAOYSA-N
MW498.45 g/mol
LogP4.06
Rot. Bonds8

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

1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 109469757) has the molecular formula C22H35IN4O and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID109469757
Molecular FormulaC22H35IN4O
Molecular Weight498.45 g/mol
Exact Mass498.19
IUPAC Name1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCC1(CC)CCC1.I
InChIInChI=1S/C22H34N4O.HI/c1-3-22(12-8-13-22)17-25-21(23-4-2)24-15-18-9-5-6-10-19(18)16-26-14-7-11-20(26)27;/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyHLBRXVQJPXFLAS-UHFFFAOYSA-N
XLogP4.06
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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

1,3-diethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110914902
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225208
1-ethyl-3-(2-methoxyethyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110939405
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111362539
1-(3-ethoxypropyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111221759
tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883698
tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883699
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004738
1-ethyl-3-(5-methylhexan-2-yl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111203127
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903945
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111260390
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111208191

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 109469757) is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCC1(CC)CCC1.I.
What is the InChIKey of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HLBRXVQJPXFLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.HI/c1-3-22(12-8-13-22)17-25-21(23-4-2)24-15-18-9-5-6-10-19(18)16-26-14-7-11-20(26)27;/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109469757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).