N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C18H33F3N4O — CID 109378323

IUPACN-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(CCOC)CCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H33F3N4O/c1-4-22-16(23-14-17(6-5-7-17)8-13-26-3)25-11-9-24(10-12-25)15(2)18(19,20)21/h15H,4-14H2,1-3H3,(H,22,23)
InChIKeyCERGNKKVROPRLE-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.73
Rot. Bonds7

About N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378323) has the molecular formula C18H33F3N4O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378323
Molecular FormulaC18H33F3N4O
Molecular Weight378.48 g/mol
Exact Mass378.26
IUPAC NameN-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(CCOC)CCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H33F3N4O/c1-4-22-16(23-14-17(6-5-7-17)8-13-26-3)25-11-9-24(10-12-25)15(2)18(19,20)21/h15H,4-14H2,1-3H3,(H,22,23)
InChIKeyCERGNKKVROPRLE-UHFFFAOYSA-N
XLogP2.73
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 109376497
CID 109376497
CID 109376766
CID 109376766
CID 109376767
CID 109376767
CID 109376984
CID 109376984
CID 109376985
CID 109376985
CID 109377184
CID 109377184
CID 109377185
CID 109377185
CID 109377452
CID 109377452
CID 109377453
CID 109377453
CID 109378322
CID 109378322
CID 109378331
CID 109378331
CID 109378332
CID 109378332

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378323) is N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC1(CCOC)CCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is CERGNKKVROPRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O/c1-4-22-16(23-14-17(6-5-7-17)8-13-26-3)25-11-9-24(10-12-25)15(2)18(19,20)21/h15H,4-14H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 378.48 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).