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

C20H30F3N5 — CID 111233973

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESCCN1CCC(CN/C(=N\C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C20H30F3N5/c1-3-26-8-7-16(15-26)14-25-19(24-2)28-11-9-27(10-12-28)18-6-4-5-17(13-18)20(21,22)23/h4-6,13,16H,3,7-12,14-15H2,1-2H3,(H,24,25)
InChIKeyRRYNEHNSNRCLMD-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.74
Rot. Bonds4

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

N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (PubChem CID 111233973) has the molecular formula C20H30F3N5 and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
PubChem CID111233973
Molecular FormulaC20H30F3N5
Molecular Weight397.49 g/mol
Exact Mass397.25
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESCCN1CCC(CN/C(=N\C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C20H30F3N5/c1-3-26-8-7-16(15-26)14-25-19(24-2)28-11-9-27(10-12-28)18-6-4-5-17(13-18)20(21,22)23/h4-6,13,16H,3,7-12,14-15H2,1-2H3,(H,24,25)
InChIKeyRRYNEHNSNRCLMD-UHFFFAOYSA-N
XLogP2.74
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.74
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'}

Analyze N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-ethylpiperidin-3-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110960917
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148855
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 119131012
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234109
2-methyl-N-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111234051
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234153
N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111234104
1-(1-ethylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45217580
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234166
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290595
N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109428071
4-benzyl-N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959635

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (CID 111233973) is N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is CCN1CCC(CN/C(=N\C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The InChIKey is RRYNEHNSNRCLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5/c1-3-26-8-7-16(15-26)14-25-19(24-2)28-11-9-27(10-12-28)18-6-4-5-17(13-18)20(21,22)23/h4-6,13,16H,3,7-12,14-15H2,1-2H3,(H,24,25).
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide has a molecular weight of 397.49 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111233973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).