2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C22H34N4O3 — CID 111147219

About 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111147219) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• PubChem CID: 111147219
• Molecular Formula: C22H34N4O3
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.26
• IUPAC Name: 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• SMILES: C=CCc1cc(C/N=C(\NCC)NCCCN2CCCC2=O)cc(OC)c1OC
• InChI: InChI=1S/C22H34N4O3/c1-5-9-18-14-17(15-19(28-3)21(18)29-4)16-25-22(23-6-2)24-11-8-13-26-12-7-10-20(26)27/h5,14-15H,1,6-13,16H2,2-4H3,(H2,23,24,25)
• InChIKey: DOCWMYQGJXPMEB-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111147219) is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

What is the SMILES notation for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The canonical SMILES for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is C=CCc1cc(C/N=C(\NCC)NCCCN2CCCC2=O)cc(OC)c1OC.

What is the InChIKey of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The InChIKey is DOCWMYQGJXPMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-5-9-18-14-17(15-19(28-3)21(18)29-4)16-25-22(23-6-2)24-11-8-13-26-12-7-10-20(26)27/h5,14-15H,1,6-13,16H2,2-4H3,(H2,23,24,25).

What are the key properties of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 402.54 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111147219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).