N-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C17H32F3N5O — CID 109376947

IUPACN-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O/c1-3-21-16(22-5-4-6-23-11-13-26-14-12-23)25-9-7-24(8-10-25)15(2)17(18,19)20/h15H,3-14H2,1-2H3,(H,21,22)
InChIKeyOESUCVCWPOQERQ-UHFFFAOYSA-N
MW379.47 g/mol
LogP1.24
Rot. Bonds6

About N-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376947) has the molecular formula C17H32F3N5O and a molecular weight of 379.47 g/mol. Its IUPAC name is N-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376947
Molecular FormulaC17H32F3N5O
Molecular Weight379.47 g/mol
Exact Mass379.26
IUPAC NameN-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O/c1-3-21-16(22-5-4-6-23-11-13-26-14-12-23)25-9-7-24(8-10-25)15(2)17(18,19)20/h15H,3-14H2,1-2H3,(H,21,22)
InChIKeyOESUCVCWPOQERQ-UHFFFAOYSA-N
XLogP1.24
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

CID 91659449
CID 91659449
CID 109376174
CID 109376174
CID 109376175
CID 109376175
CID 109376216
CID 109376216
CID 109376217
CID 109376217
CID 109376246
CID 109376246
CID 109376247
CID 109376247
CID 109376278
CID 109376278
CID 109376279
CID 109376279
CID 109376310
CID 109376310
CID 109376311
CID 109376311
CID 109376316
CID 109376316

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376947) is N-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCCN1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is OESUCVCWPOQERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O/c1-3-21-16(22-5-4-6-23-11-13-26-14-12-23)25-9-7-24(8-10-25)15(2)17(18,19)20/h15H,3-14H2,1-2H3,(H,21,22).
What are the key properties of N-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 379.47 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).