N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide

C21H31F3N6O — CID 111234109

IUPACN-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H31F3N6O/c1-17(31)28-10-8-27(9-11-28)7-6-26-20(25-2)30-14-12-29(13-15-30)19-5-3-4-18(16-19)21(22,23)24/h3-5,16H,6-15H2,1-2H3,(H,25,26)
InChIKeyFSMRXASCIXOEEK-UHFFFAOYSA-N
MW440.51 g/mol
LogP1.57
Rot. Bonds4

About N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide

N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (PubChem CID 111234109) has the molecular formula C21H31F3N6O and a molecular weight of 440.51 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
PubChem CID111234109
Molecular FormulaC21H31F3N6O
Molecular Weight440.51 g/mol
Exact Mass440.25
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H31F3N6O/c1-17(31)28-10-8-27(9-11-28)7-6-26-20(25-2)30-14-12-29(13-15-30)19-5-3-4-18(16-19)21(22,23)24/h3-5,16H,6-15H2,1-2H3,(H,25,26)
InChIKeyFSMRXASCIXOEEK-UHFFFAOYSA-N
XLogP1.57
TPSA54.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 51.57
H-Bond Donors ≤ 51
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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Related Compounds

2-methyl-N-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111234051
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111233903
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 119131012
N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111233902
(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide
CID 15942812
N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234184
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234153
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111513028
2-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 110930670
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234166
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500512

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (CID 111234109) is N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is C/N=C(\NCCN1CCN(C(C)=O)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The InChIKey is FSMRXASCIXOEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N6O/c1-17(31)28-10-8-27(9-11-28)7-6-26-20(25-2)30-14-12-29(13-15-30)19-5-3-4-18(16-19)21(22,23)24/h3-5,16H,6-15H2,1-2H3,(H,25,26).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide has a molecular weight of 440.51 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111234109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).