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

C23H31IN4O2 — CID 111004738

IUPAC1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCOc1ccccc1.I
InChIInChI=1S/C23H30N4O2.HI/c1-2-24-23(25-14-16-29-21-11-4-3-5-12-21)26-17-19-9-6-7-10-20(19)18-27-15-8-13-22(27)28;/h3-7,9-12H,2,8,13-18H2,1H3,(H2,24,25,26);1H
InChIKeyLRQOCVNEMWVCNH-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.56
Rot. Bonds9

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

1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111004738) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111004738
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Name1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCOc1ccccc1.I
InChIInChI=1S/C23H30N4O2.HI/c1-2-24-23(25-14-16-29-21-11-4-3-5-12-21)26-17-19-9-6-7-10-20(19)18-27-15-8-13-22(27)28;/h3-7,9-12H,2,8,13-18H2,1H3,(H2,24,25,26);1H
InChIKeyLRQOCVNEMWVCNH-UHFFFAOYSA-N
XLogP3.56
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110939405
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-(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-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111362539
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418029
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111409089
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111717360
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903945
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-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111004738) is 1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCOc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is LRQOCVNEMWVCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-2-24-23(25-14-16-29-21-11-4-3-5-12-21)26-17-19-9-6-7-10-20(19)18-27-15-8-13-22(27)28;/h3-7,9-12H,2,8,13-18H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111004738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).