3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C21H34F3N5 — CID 111299873

IUPAC3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN1CCN(CC(C)CN/C(=N\C)N(C)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H34F3N5/c1-5-28-10-12-29(13-11-28)15-17(2)14-26-20(25-3)27(4)16-18-6-8-19(9-7-18)21(22,23)24/h6-9,17H,5,10-16H2,1-4H3,(H,25,26)
InChIKeyYDGRITSQKOROKT-UHFFFAOYSA-N
MW413.53 g/mol
LogP2.99
Rot. Bonds7

About 3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine

3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111299873) has the molecular formula C21H34F3N5 and a molecular weight of 413.53 g/mol. Its IUPAC name is 3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111299873
Molecular FormulaC21H34F3N5
Molecular Weight413.53 g/mol
Exact Mass413.28
IUPAC Name3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN1CCN(CC(C)CN/C(=N\C)N(C)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H34F3N5/c1-5-28-10-12-29(13-11-28)15-17(2)14-26-20(25-3)27(4)16-18-6-8-19(9-7-18)21(22,23)24/h6-9,17H,5,10-16H2,1-4H3,(H,25,26)
InChIKeyYDGRITSQKOROKT-UHFFFAOYSA-N
XLogP2.99
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.99
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'}

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Related Compounds

3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299897
1-[(4-ethylphenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide
CID 111283102
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293337
3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300166
3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299723
1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine
CID 111276007
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111272227
3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299651
1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine
CID 111275099
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561
1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299583
1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299549

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111299873) is 3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN1CCN(CC(C)CN/C(=N\C)N(C)Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is YDGRITSQKOROKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N5/c1-5-28-10-12-29(13-11-28)15-17(2)14-26-20(25-3)27(4)16-18-6-8-19(9-7-18)21(22,23)24/h6-9,17H,5,10-16H2,1-4H3,(H,25,26).
What are the key properties of 3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 413.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111299873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).