N,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide

C26H33F3N4O2 — CID 10163441

IUPACN,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCOC)CC2)cc1
InChIInChI=1S/C26H33F3N4O2/c1-4-32(5-2)25(34)21-12-10-20(11-13-21)24(33-16-14-31(15-17-33)18-19-35-3)30-23-9-7-6-8-22(23)26(27,28)29/h6-13H,4-5,14-19H2,1-3H3/b30-24-
InChIKeyVWVYYGDLCBLWGA-KRUMMXJUSA-N
MW490.57 g/mol
LogP4.53
Rot. Bonds8

About N,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide

N,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide (PubChem CID 10163441) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is N,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
PubChem CID10163441
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC NameN,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCOC)CC2)cc1
InChIInChI=1S/C26H33F3N4O2/c1-4-32(5-2)25(34)21-12-10-20(11-13-21)24(33-16-14-31(15-17-33)18-19-35-3)30-23-9-7-6-8-22(23)26(27,28)29/h6-13H,4-5,14-19H2,1-3H3/b30-24-
InChIKeyVWVYYGDLCBLWGA-KRUMMXJUSA-N
XLogP4.53
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide?
The IUPAC name of N,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide (CID 10163441) is N,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide is CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCOC)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide?
The InChIKey is VWVYYGDLCBLWGA-KRUMMXJUSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-4-32(5-2)25(34)21-12-10-20(11-13-21)24(33-16-14-31(15-17-33)18-19-35-3)30-23-9-7-6-8-22(23)26(27,28)29/h6-13H,4-5,14-19H2,1-3H3/b30-24-.
What are the key properties of N,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide?
N,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide has a molecular weight of 490.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[C-[4-(2-methoxyethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide is sourced from PubChem (CID 10163441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).