N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C18H31F3N6O2 — CID 109379216

About N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379216) has the molecular formula C18H31F3N6O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
• PubChem CID: 109379216
• Molecular Formula: C18H31F3N6O2
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.25
• IUPAC Name: N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
• SMILES: CCC1(C)NC(=O)N(CCCN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)C1=O
• InChI: InChI=1S/C18H31F3N6O2/c1-5-17(3)14(28)27(16(29)24-17)8-6-7-23-15(22-4)26-11-9-25(10-12-26)13(2)18(19,20)21/h13H,5-12H2,1-4H3,(H,22,23)(H,24,29)
• InChIKey: NPPPSKPJHREOAS-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 80.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

The IUPAC name of N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379216) is N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

What is the SMILES notation for N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

The canonical SMILES for N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCC1(C)NC(=O)N(CCCN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)C1=O.

What is the InChIKey of N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

The InChIKey is NPPPSKPJHREOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N6O2/c1-5-17(3)14(28)27(16(29)24-17)8-6-7-23-15(22-4)26-11-9-25(10-12-26)13(2)18(19,20)21/h13H,5-12H2,1-4H3,(H,22,23)(H,24,29).

What are the key properties of N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 420.48 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).