3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine

C20H37N5O2 — CID 109483373

IUPAC3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N/CCCN1C(=O)NC(C)(CC)C1=O)NCC
InChIInChI=1S/C20H37N5O2/c1-6-9-10-11-12-15-24(5)18(21-8-3)22-14-13-16-25-17(26)20(4,7-2)23-19(25)27/h6H,1,7-16H2,2-5H3,(H,21,22)(H,23,27)
InChIKeyURECKPAUZLRWRG-UHFFFAOYSA-N
MW379.55 g/mol
LogP2.74
Rot. Bonds12

About 3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine

3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine (PubChem CID 109483373) has the molecular formula C20H37N5O2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine
PubChem CID109483373
Molecular FormulaC20H37N5O2
Molecular Weight379.55 g/mol
Exact Mass379.29
IUPAC Name3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N/CCCN1C(=O)NC(C)(CC)C1=O)NCC
InChIInChI=1S/C20H37N5O2/c1-6-9-10-11-12-15-24(5)18(21-8-3)22-14-13-16-25-17(26)20(4,7-2)23-19(25)27/h6H,1,7-16H2,2-5H3,(H,21,22)(H,23,27)
InChIKeyURECKPAUZLRWRG-UHFFFAOYSA-N
XLogP2.74
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.74
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-prop-2-enylguanidine
CID 136926217
1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine
CID 111546097
1-benzyl-3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-methylguanidine;hydroiodide
CID 111546096
1,3-diethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]guanidine;hydroiodide
CID 111121565
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109484122
3-ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483981
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483316
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine
CID 109496490

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine?
The IUPAC name of 3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine (CID 109483373) is 3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine.
What is the SMILES notation for 3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine?
The canonical SMILES for 3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine is C=CCCCCCN(C)/C(=N/CCCN1C(=O)NC(C)(CC)C1=O)NCC.
What is the InChIKey of 3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine?
The InChIKey is URECKPAUZLRWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2/c1-6-9-10-11-12-15-24(5)18(21-8-3)22-14-13-16-25-17(26)20(4,7-2)23-19(25)27/h6H,1,7-16H2,2-5H3,(H,21,22)(H,23,27).
What are the key properties of 3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine?
3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine has a molecular weight of 379.55 g/mol, XLogP of 2.74, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine is sourced from PubChem (CID 109483373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).