1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

C23H36IN7O2 — CID 111785614

IUPAC1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1C(=O)NC(C)(CC)C1=O)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C23H35N7O2.HI/c1-5-23(4)20(31)30(22(32)28-23)16-10-14-26-21(24-6-2)25-13-9-15-29-17(3)27-18-11-7-8-12-19(18)29;/h7-8,11-12H,5-6,9-10,13-16H2,1-4H3,(H,28,32)(H2,24,25,26);1H
InChIKeyBEBVJDUNVVERKN-UHFFFAOYSA-N
MW569.49 g/mol
LogP3.02
Rot. Bonds10

About 1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111785614) has the molecular formula C23H36IN7O2 and a molecular weight of 569.49 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
PubChem CID111785614
Molecular FormulaC23H36IN7O2
Molecular Weight569.49 g/mol
Exact Mass569.20
IUPAC Name1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1C(=O)NC(C)(CC)C1=O)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C23H35N7O2.HI/c1-5-23(4)20(31)30(22(32)28-23)16-10-14-26-21(24-6-2)25-13-9-15-29-17(3)27-18-11-7-8-12-19(18)29;/h7-8,11-12H,5-6,9-10,13-16H2,1-4H3,(H,28,32)(H2,24,25,26);1H
InChIKeyBEBVJDUNVVERKN-UHFFFAOYSA-N
XLogP3.02
TPSA103.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111785614) is 1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1C(=O)NC(C)(CC)C1=O)NCCCn1c(C)nc2ccccc21.I.
What is the InChIKey of 1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is BEBVJDUNVVERKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O2.HI/c1-5-23(4)20(31)30(22(32)28-23)16-10-14-26-21(24-6-2)25-13-9-15-29-17(3)27-18-11-7-8-12-19(18)29;/h7-8,11-12H,5-6,9-10,13-16H2,1-4H3,(H,28,32)(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 569.49 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111785614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).