1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C17H21F3N4O2 — CID 109473213

IUPAC1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCCN1C(=O)c2ccccc2C1=O)NCCC(F)(F)F
InChIInChI=1S/C17H21F3N4O2/c1-21-16(23-10-8-17(18,19)20)22-9-4-5-11-24-14(25)12-6-2-3-7-13(12)15(24)26/h2-3,6-7H,4-5,8-11H2,1H3,(H2,21,22,23)
InChIKeyCHWGOJXHHWEJSL-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.18
Rot. Bonds7

About 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473213) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473213
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCCN1C(=O)c2ccccc2C1=O)NCCC(F)(F)F
InChIInChI=1S/C17H21F3N4O2/c1-21-16(23-10-8-17(18,19)20)22-9-4-5-11-24-14(25)12-6-2-3-7-13(12)15(24)26/h2-3,6-7H,4-5,8-11H2,1H3,(H2,21,22,23)
InChIKeyCHWGOJXHHWEJSL-UHFFFAOYSA-N
XLogP2.18
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111827954
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829404
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111831518
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111828408
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111829628
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine
CID 109430145
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362951
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362950
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267509
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472633
2-methyl-1-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985350
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine
CID 111810654

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109473213) is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCCCN1C(=O)c2ccccc2C1=O)NCCC(F)(F)F.
What is the InChIKey of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is CHWGOJXHHWEJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-21-16(23-10-8-17(18,19)20)22-9-4-5-11-24-14(25)12-6-2-3-7-13(12)15(24)26/h2-3,6-7H,4-5,8-11H2,1H3,(H2,21,22,23).
What are the key properties of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 370.38 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).