1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine

C21H28F3N5 — CID 111711853

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESC/N=C(/NCCC(C)c1cccc(C(F)(F)F)c1)NCc1ccnc(N(C)C)c1
InChIInChI=1S/C21H28F3N5/c1-15(17-6-5-7-18(13-17)21(22,23)24)8-10-27-20(25-2)28-14-16-9-11-26-19(12-16)29(3)4/h5-7,9,11-13,15H,8,10,14H2,1-4H3,(H2,25,27,28)
InChIKeyOCABFQJSAGQXSJ-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.03
Rot. Bonds7

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

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (PubChem CID 111711853) has the molecular formula C21H28F3N5 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
PubChem CID111711853
Molecular FormulaC21H28F3N5
Molecular Weight407.48 g/mol
Exact Mass407.23
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESC/N=C(/NCCC(C)c1cccc(C(F)(F)F)c1)NCc1ccnc(N(C)C)c1
InChIInChI=1S/C21H28F3N5/c1-15(17-6-5-7-18(13-17)21(22,23)24)8-10-27-20(25-2)28-14-16-9-11-26-19(12-16)29(3)4/h5-7,9,11-13,15H,8,10,14H2,1-4H3,(H2,25,27,28)
InChIKeyOCABFQJSAGQXSJ-UHFFFAOYSA-N
XLogP4.03
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.03
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-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421217
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421216
2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111990147
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711684
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692601
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230177
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711707
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711515
3-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111711534
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711706
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244873

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (CID 111711853) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is C/N=C(/NCCC(C)c1cccc(C(F)(F)F)c1)NCc1ccnc(N(C)C)c1.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The InChIKey is OCABFQJSAGQXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5/c1-15(17-6-5-7-18(13-17)21(22,23)24)8-10-27-20(25-2)28-14-16-9-11-26-19(12-16)29(3)4/h5-7,9,11-13,15H,8,10,14H2,1-4H3,(H2,25,27,28).
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine has a molecular weight of 407.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is sourced from PubChem (CID 111711853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).