1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine

C22H36N6O2 — CID 111785203

IUPAC1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine
SMILESCCN(CCN/C(=N/C)NCCCN1C(=O)NC(C)(CC)C1=O)c1cccc(C)c1
InChIInChI=1S/C22H36N6O2/c1-6-22(4)19(29)28(21(30)26-22)14-9-12-24-20(23-5)25-13-15-27(7-2)18-11-8-10-17(3)16-18/h8,10-11,16H,6-7,9,12-15H2,1-5H3,(H,26,30)(H2,23,24,25)
InChIKeyVJMHRDXKIPTBJB-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.10
Rot. Bonds10

About 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine

1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine (PubChem CID 111785203) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine
PubChem CID111785203
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC Name1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine
SMILESCCN(CCN/C(=N/C)NCCCN1C(=O)NC(C)(CC)C1=O)c1cccc(C)c1
InChIInChI=1S/C22H36N6O2/c1-6-22(4)19(29)28(21(30)26-22)14-9-12-24-20(23-5)25-13-15-27(7-2)18-11-8-10-17(3)16-18/h8,10-11,16H,6-7,9,12-15H2,1-5H3,(H,26,30)(H2,23,24,25)
InChIKeyVJMHRDXKIPTBJB-UHFFFAOYSA-N
XLogP2.10
TPSA89.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782767
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111330731
1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111783692
1-[2-(N-ethyl-3-methylanilino)ethyl]-2,3-dimethylguanidine
CID 110919596
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111330692
1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783478
2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111330654
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967534
methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111330959
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111330630
1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111330449
1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine
CID 111785005

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine (CID 111785203) is 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine is CCN(CCN/C(=N/C)NCCCN1C(=O)NC(C)(CC)C1=O)c1cccc(C)c1.
What is the InChIKey of 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine?
The InChIKey is VJMHRDXKIPTBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c1-6-22(4)19(29)28(21(30)26-22)14-9-12-24-20(23-5)25-13-15-27(7-2)18-11-8-10-17(3)16-18/h8,10-11,16H,6-7,9,12-15H2,1-5H3,(H,26,30)(H2,23,24,25).
What are the key properties of 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine?
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine has a molecular weight of 416.57 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111785203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).