1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

C24H30N4O2 — CID 111555603

IUPAC1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/Cc1ccc(N2CCCC2=O)cc1)NCC
InChIInChI=1S/C24H30N4O2/c1-3-16-30-22-9-6-5-8-20(22)18-27-24(25-4-2)26-17-19-11-13-21(14-12-19)28-15-7-10-23(28)29/h3,5-6,8-9,11-14H,1,4,7,10,15-18H2,2H3,(H2,25,26,27)
InChIKeyOEIAVHJBPRYOCS-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.63
Rot. Bonds9

About 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111555603) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111555603
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/Cc1ccc(N2CCCC2=O)cc1)NCC
InChIInChI=1S/C24H30N4O2/c1-3-16-30-22-9-6-5-8-20(22)18-27-24(25-4-2)26-17-19-11-13-21(14-12-19)28-15-7-10-23(28)29/h3,5-6,8-9,11-14H,1,4,7,10,15-18H2,2H3,(H2,25,26,27)
InChIKeyOEIAVHJBPRYOCS-UHFFFAOYSA-N
XLogP3.63
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.63
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413505
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111265222
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368238
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111880221
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555593
4-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111555832
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556605
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198560
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257463
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110938384

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111555603) is 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N/Cc1ccc(N2CCCC2=O)cc1)NCC.
What is the InChIKey of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is OEIAVHJBPRYOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-3-16-30-22-9-6-5-8-20(22)18-27-24(25-4-2)26-17-19-11-13-21(14-12-19)28-15-7-10-23(28)29/h3,5-6,8-9,11-14H,1,4,7,10,15-18H2,2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 406.53 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111555603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).