1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C19H30N4O4 — CID 111368129

IUPAC1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC(=O)N1CCCC1
InChIInChI=1S/C19H30N4O4/c1-5-20-19(22-13-18(24)23-8-6-7-9-23)21-12-14-10-16(26-3)17(27-4)11-15(14)25-2/h10-11H,5-9,12-13H2,1-4H3,(H2,20,21,22)
InChIKeyHPVAQWHYKHAOBI-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.39
Rot. Bonds8

About 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111368129) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111368129
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC(=O)N1CCCC1
InChIInChI=1S/C19H30N4O4/c1-5-20-19(22-13-18(24)23-8-6-7-9-23)21-12-14-10-16(26-3)17(27-4)11-15(14)25-2/h10-11H,5-9,12-13H2,1-4H3,(H2,20,21,22)
InChIKeyHPVAQWHYKHAOBI-UHFFFAOYSA-N
XLogP1.39
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928990
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929350
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111708867
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111198270
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929945
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111217149
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111625809
1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368116
1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368242
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111846233
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111889734
1-ethyl-2-[(3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111900452

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111368129) is 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC(=O)N1CCCC1.
What is the InChIKey of 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is HPVAQWHYKHAOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-5-20-19(22-13-18(24)23-8-6-7-9-23)21-12-14-10-16(26-3)17(27-4)11-15(14)25-2/h10-11H,5-9,12-13H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 378.47 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111368129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).