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

C23H31IN4O2 — CID 111412709

IUPAC1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(OC)c1)NCc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C23H30N4O2.HI/c1-4-24-23(26-16-19-8-7-17(2)21(14-19)29-3)25-15-18-9-11-20(12-10-18)27-13-5-6-22(27)28;/h7-12,14H,4-6,13,15-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyHQNMBRWBFZEJNG-UHFFFAOYSA-N
MW522.43 g/mol
LogP4.00
Rot. Bonds7

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

1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111412709) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111412709
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Name1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(OC)c1)NCc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C23H30N4O2.HI/c1-4-24-23(26-16-19-8-7-17(2)21(14-19)29-3)25-15-18-9-11-20(12-10-18)27-13-5-6-22(27)28;/h7-12,14H,4-6,13,15-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyHQNMBRWBFZEJNG-UHFFFAOYSA-N
XLogP4.00
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
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-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412295
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368238
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412938
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111833642
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111213185
methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162475
1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413547
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413938
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111787575
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111880221
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111388969

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111412709) is 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)c(OC)c1)NCc1ccc(N2CCCC2=O)cc1.I.
What is the InChIKey of 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HQNMBRWBFZEJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-4-24-23(26-16-19-8-7-17(2)21(14-19)29-3)25-15-18-9-11-20(12-10-18)27-13-5-6-22(27)28;/h7-12,14H,4-6,13,15-16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111412709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).