1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C17H27F3N4 — CID 111769435

IUPAC1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCNC(C)(C)C
InChIInChI=1S/C17H27F3N4/c1-5-21-15(22-10-11-24-16(2,3)4)23-12-13-6-8-14(9-7-13)17(18,19)20/h6-9,24H,5,10-12H2,1-4H3,(H2,21,22,23)
InChIKeyTVGMMXNRRJDNHT-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.15
Rot. Bonds6

About 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111769435) has the molecular formula C17H27F3N4 and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111769435
Molecular FormulaC17H27F3N4
Molecular Weight344.43 g/mol
Exact Mass344.22
IUPAC Name1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCNC(C)(C)C
InChIInChI=1S/C17H27F3N4/c1-5-21-15(22-10-11-24-16(2,3)4)23-12-13-6-8-14(9-7-13)17(18,19)20/h6-9,24H,5,10-12H2,1-4H3,(H2,21,22,23)
InChIKeyTVGMMXNRRJDNHT-UHFFFAOYSA-N
XLogP3.15
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine 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-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111420471
2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine
CID 111758662
1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111604703
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420597
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
4-[[[ethylamino-[2-[4-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111295447
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111420326
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420310
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421029
1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111787741

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111769435) is 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCNC(C)(C)C.
What is the InChIKey of 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is TVGMMXNRRJDNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4/c1-5-21-15(22-10-11-24-16(2,3)4)23-12-13-6-8-14(9-7-13)17(18,19)20/h6-9,24H,5,10-12H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 344.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111769435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).