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

C20H37F3N4O — CID 109376767

IUPACN'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(CCOCC)CCCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C20H37F3N4O/c1-4-24-18(25-16-19(8-6-7-9-19)10-15-28-5-2)27-13-11-26(12-14-27)17(3)20(21,22)23/h17H,4-16H2,1-3H3,(H,24,25)
InChIKeyLJWVLEMULXCBNW-UHFFFAOYSA-N
MW406.54 g/mol
LogP3.51
Rot. Bonds8

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

N'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376767) has the molecular formula C20H37F3N4O and a molecular weight of 406.54 g/mol. Its IUPAC name is N'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376767
Molecular FormulaC20H37F3N4O
Molecular Weight406.54 g/mol
Exact Mass406.29
IUPAC NameN'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(CCOCC)CCCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C20H37F3N4O/c1-4-24-18(25-16-19(8-6-7-9-19)10-15-28-5-2)27-13-11-26(12-14-27)17(3)20(21,22)23/h17H,4-16H2,1-3H3,(H,24,25)
InChIKeyLJWVLEMULXCBNW-UHFFFAOYSA-N
XLogP3.51
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376767) is N'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC1(CCOCC)CCCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is LJWVLEMULXCBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F3N4O/c1-4-24-18(25-16-19(8-6-7-9-19)10-15-28-5-2)27-13-11-26(12-14-27)17(3)20(21,22)23/h17H,4-16H2,1-3H3,(H,24,25).
What are the key properties of N'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 406.54 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).