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

C17H27F3N4O2 — CID 109472441

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(c1ccc(OC)c(OC)c1)N(C)C
InChIInChI=1S/C17H27F3N4O2/c1-21-16(22-9-8-17(18,19)20)23-11-13(24(2)3)12-6-7-14(25-4)15(10-12)26-5/h6-7,10,13H,8-9,11H2,1-5H3,(H2,21,22,23)
InChIKeyYGUWKIOKBLJZDZ-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.42
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472441) has the molecular formula C17H27F3N4O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472441
Molecular FormulaC17H27F3N4O2
Molecular Weight376.42 g/mol
Exact Mass376.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(c1ccc(OC)c(OC)c1)N(C)C
InChIInChI=1S/C17H27F3N4O2/c1-21-16(22-9-8-17(18,19)20)23-11-13(24(2)3)12-6-7-14(25-4)15(10-12)26-5/h6-7,10,13H,8-9,11H2,1-5H3,(H2,21,22,23)
InChIKeyYGUWKIOKBLJZDZ-UHFFFAOYSA-N
XLogP2.42
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225454
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473971
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978522
1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111151731
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111126649
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111590004
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402167
1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111868191
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203240
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900122
4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873590
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856713

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472441) is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC(c1ccc(OC)c(OC)c1)N(C)C.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is YGUWKIOKBLJZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O2/c1-21-16(22-9-8-17(18,19)20)23-11-13(24(2)3)12-6-7-14(25-4)15(10-12)26-5/h6-7,10,13H,8-9,11H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 376.42 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).