3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C22H29F3N4O — CID 111300219

IUPAC3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H29F3N4O/c1-4-26-21(27-14-5-6-15-29-17(2)8-7-9-20(29)30)28(3)16-18-10-12-19(13-11-18)22(23,24)25/h7-13H,4-6,14-16H2,1-3H3,(H,26,27)
InChIKeyBNWPCGWMBSJWQF-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.05
Rot. Bonds8

About 3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine

3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111300219) has the molecular formula C22H29F3N4O and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111300219
Molecular FormulaC22H29F3N4O
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC Name3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H29F3N4O/c1-4-26-21(27-14-5-6-15-29-17(2)8-7-9-20(29)30)28(3)16-18-10-12-19(13-11-18)22(23,24)25/h7-13H,4-6,14-16H2,1-3H3,(H,26,27)
InChIKeyBNWPCGWMBSJWQF-UHFFFAOYSA-N
XLogP4.05
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[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

2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111500829
2,3-diethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299563
3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111300149
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268477
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111275349
4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111299778
methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate
CID 111299929
3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300216
N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111300159
1-butyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111150897
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299837
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111197368

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111300219) is 3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\CCCCn1c(C)cccc1=O)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is BNWPCGWMBSJWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O/c1-4-26-21(27-14-5-6-15-29-17(2)8-7-9-20(29)30)28(3)16-18-10-12-19(13-11-18)22(23,24)25/h7-13H,4-6,14-16H2,1-3H3,(H,26,27).
What are the key properties of 3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 422.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111300219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).