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

C19H33F3N6O2 — CID 109376781

IUPACN-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1C(=O)NC(C)(CC)C1=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H33F3N6O2/c1-5-18(4)15(29)28(17(30)25-18)9-7-8-24-16(23-6-2)27-12-10-26(11-13-27)14(3)19(20,21)22/h14H,5-13H2,1-4H3,(H,23,24)(H,25,30)
InChIKeyTZFSNORAEYMYHA-UHFFFAOYSA-N
MW434.51 g/mol
LogP1.63
Rot. Bonds7

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

N-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376781) has the molecular formula C19H33F3N6O2 and a molecular weight of 434.51 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376781
Molecular FormulaC19H33F3N6O2
Molecular Weight434.51 g/mol
Exact Mass434.26
IUPAC NameN-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1C(=O)NC(C)(CC)C1=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H33F3N6O2/c1-5-18(4)15(29)28(17(30)25-18)9-7-8-24-16(23-6-2)27-12-10-26(11-13-27)14(3)19(20,21)22/h14H,5-13H2,1-4H3,(H,23,24)(H,25,30)
InChIKeyTZFSNORAEYMYHA-UHFFFAOYSA-N
XLogP1.63
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.63
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376781) is N-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCCN1C(=O)NC(C)(CC)C1=O)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is TZFSNORAEYMYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3N6O2/c1-5-18(4)15(29)28(17(30)25-18)9-7-8-24-16(23-6-2)27-12-10-26(11-13-27)14(3)19(20,21)22/h14H,5-13H2,1-4H3,(H,23,24)(H,25,30).
What are the key properties of N-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 434.51 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).