1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

C16H25F3N4 — CID 109472965

IUPAC1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1ccc(N(C)C)cc1
InChIInChI=1S/C16H25F3N4/c1-4-20-15(22-12-10-16(17,18)19)21-11-9-13-5-7-14(8-6-13)23(2)3/h5-8H,4,9-12H2,1-3H3,(H2,20,21,22)
InChIKeyLFRQMVIKOPOMND-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.80
Rot. Bonds7

About 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472965) has the molecular formula C16H25F3N4 and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472965
Molecular FormulaC16H25F3N4
Molecular Weight330.40 g/mol
Exact Mass330.20
IUPAC Name1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1ccc(N(C)C)cc1
InChIInChI=1S/C16H25F3N4/c1-4-20-15(22-12-10-16(17,18)19)21-11-9-13-5-7-14(8-6-13)23(2)3/h5-8H,4,9-12H2,1-3H3,(H2,20,21,22)
InChIKeyLFRQMVIKOPOMND-UHFFFAOYSA-N
XLogP2.80
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111986731
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474497
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474496
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111605955
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265331
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651124
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714768
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532777
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922197
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295493
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295944
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 109471799

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (CID 109472965) is 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is LFRQMVIKOPOMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4/c1-4-20-15(22-12-10-16(17,18)19)21-11-9-13-5-7-14(8-6-13)23(2)3/h5-8H,4,9-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 330.40 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).