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

C25H35IN4O3 — CID 111412295

IUPAC1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCOc1ccc(C/N=C(\NCC)NCc2ccc(N3CCCC3=O)cc2)cc1OC.I
InChIInChI=1S/C25H34N4O3.HI/c1-4-15-32-22-13-10-20(16-23(22)31-3)18-28-25(26-5-2)27-17-19-8-11-21(12-9-19)29-14-6-7-24(29)30;/h8-13,16H,4-7,14-15,17-18H2,1-3H3,(H2,26,27,28);1H
InChIKeyRFZFXDDRBWFWKU-UHFFFAOYSA-N
MW566.48 g/mol
LogP4.48
Rot. Bonds10

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

1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111412295) has the molecular formula C25H35IN4O3 and a molecular weight of 566.48 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111412295
Molecular FormulaC25H35IN4O3
Molecular Weight566.48 g/mol
Exact Mass566.18
IUPAC Name1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCOc1ccc(C/N=C(\NCC)NCc2ccc(N3CCCC3=O)cc2)cc1OC.I
InChIInChI=1S/C25H34N4O3.HI/c1-4-15-32-22-13-10-20(16-23(22)31-3)18-28-25(26-5-2)27-17-19-8-11-21(12-9-19)29-14-6-7-24(29)30;/h8-13,16H,4-7,14-15,17-18H2,1-3H3,(H2,26,27,28);1H
InChIKeyRFZFXDDRBWFWKU-UHFFFAOYSA-N
XLogP4.48
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412709
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413906
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111833642
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368238
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111213185
1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413547
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162475
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111201809
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413938
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347626
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412938

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111412295) is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCCOc1ccc(C/N=C(\NCC)NCc2ccc(N3CCCC3=O)cc2)cc1OC.I.
What is the InChIKey of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RFZFXDDRBWFWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.HI/c1-4-15-32-22-13-10-20(16-23(22)31-3)18-28-25(26-5-2)27-17-19-8-11-21(12-9-19)29-14-6-7-24(29)30;/h8-13,16H,4-7,14-15,17-18H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 566.48 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111412295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).