1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C20H30F3N5O2 — CID 111856552

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C20H30F3N5O2/c1-16(29)28-11-9-27(10-12-28)8-7-25-19(24-2)26-13-17-3-5-18(6-4-17)14-30-15-20(21,22)23/h3-6H,7-15H2,1-2H3,(H2,24,25,26)
InChIKeyUHWUTMKPXKKIOH-UHFFFAOYSA-N
MW429.49 g/mol
LogP1.59
Rot. Bonds8

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111856552) has the molecular formula C20H30F3N5O2 and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111856552
Molecular FormulaC20H30F3N5O2
Molecular Weight429.49 g/mol
Exact Mass429.24
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C20H30F3N5O2/c1-16(29)28-11-9-27(10-12-28)8-7-25-19(24-2)26-13-17-3-5-18(6-4-17)14-30-15-20(21,22)23/h3-6H,7-15H2,1-2H3,(H2,24,25,26)
InChIKeyUHWUTMKPXKKIOH-UHFFFAOYSA-N
XLogP1.59
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.59
H-Bond Donors ≤ 52
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-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856871
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857478
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 75420879
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111999949
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999948
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111414178
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846496
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473413
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473412
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233520
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420753
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856807

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111856552) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is C/N=C(/NCCN1CCN(C(C)=O)CC1)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is UHWUTMKPXKKIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O2/c1-16(29)28-11-9-27(10-12-28)8-7-25-19(24-2)26-13-17-3-5-18(6-4-17)14-30-15-20(21,22)23/h3-6H,7-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 429.49 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111856552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).