1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C19H30F3N5 — CID 111267121

IUPAC1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(C)N1CCN(C)CC1
InChIInChI=1S/C19H30F3N5/c1-4-23-18(24-13-15(2)27-10-8-26(3)9-11-27)25-14-16-6-5-7-17(12-16)19(20,21)22/h5-7,12,15H,4,8-11,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyOLTPTMIAUWFMAT-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.40
Rot. Bonds6

About 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267121) has the molecular formula C19H30F3N5 and a molecular weight of 385.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267121
Molecular FormulaC19H30F3N5
Molecular Weight385.48 g/mol
Exact Mass385.25
IUPAC Name1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(C)N1CCN(C)CC1
InChIInChI=1S/C19H30F3N5/c1-4-23-18(24-13-15(2)27-10-8-26(3)9-11-27)25-14-16-6-5-7-17(12-16)19(20,21)22/h5-7,12,15H,4,8-11,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyOLTPTMIAUWFMAT-UHFFFAOYSA-N
XLogP2.40
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421136
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111243459
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857219
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111020904
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268534
1-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267880
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268106
N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111267445
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268271
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111783663

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267121) is 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(C)N1CCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is OLTPTMIAUWFMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5/c1-4-23-18(24-13-15(2)27-10-8-26(3)9-11-27)25-14-16-6-5-7-17(12-16)19(20,21)22/h5-7,12,15H,4,8-11,13-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 385.48 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).