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

C20H31N5O2 — CID 111546097

IUPAC1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine
SMILESCCN/C(=N\CCCN1C(=O)NC(C)(CC)C1=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H31N5O2/c1-5-20(3)17(26)25(19(27)23-20)14-10-13-22-18(21-6-2)24(4)15-16-11-8-7-9-12-16/h7-9,11-12H,5-6,10,13-15H2,1-4H3,(H,21,22)(H,23,27)
InChIKeyVDWPLECFVBKEKI-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.19
Rot. Bonds8

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

1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine (PubChem CID 111546097) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine
PubChem CID111546097
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine
SMILESCCN/C(=N\CCCN1C(=O)NC(C)(CC)C1=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H31N5O2/c1-5-20(3)17(26)25(19(27)23-20)14-10-13-22-18(21-6-2)24(4)15-16-11-8-7-9-12-16/h7-9,11-12H,5-6,10,13-15H2,1-4H3,(H,21,22)(H,23,27)
InChIKeyVDWPLECFVBKEKI-UHFFFAOYSA-N
XLogP2.19
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide
CID 111546096
3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine
CID 109483373
1,3-diethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]guanidine;hydroiodide
CID 111121565
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111492587
methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
CID 110950776
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951401
2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
CID 110950747
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-benzyl-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 110950702
2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-(3-ethylphenyl)guanidine
CID 111804185
1-[3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110951504

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine?
The IUPAC name of 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine (CID 111546097) is 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine.
What is the SMILES notation for 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine?
The canonical SMILES for 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine is CCN/C(=N\CCCN1C(=O)NC(C)(CC)C1=O)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine?
The InChIKey is VDWPLECFVBKEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-5-20(3)17(26)25(19(27)23-20)14-10-13-22-18(21-6-2)24(4)15-16-11-8-7-9-12-16/h7-9,11-12H,5-6,10,13-15H2,1-4H3,(H,21,22)(H,23,27).
What are the key properties of 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine?
1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine has a molecular weight of 373.50 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine is sourced from PubChem (CID 111546097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).