2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine

C23H27FN4O2 — CID 111831270

IUPAC2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCCN1C(=O)c2ccccc2C1=O)NCCc1ccccc1F
InChIInChI=1S/C23H27FN4O2/c1-2-25-23(27-15-13-17-9-3-6-12-20(17)24)26-14-7-8-16-28-21(29)18-10-4-5-11-19(18)22(28)30/h3-6,9-12H,2,7-8,13-16H2,1H3,(H2,25,26,27)
InChIKeyPVCYEKYPZFQRMT-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.00
Rot. Bonds9

About 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine

2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine (PubChem CID 111831270) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
PubChem CID111831270
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCCN1C(=O)c2ccccc2C1=O)NCCc1ccccc1F
InChIInChI=1S/C23H27FN4O2/c1-2-25-23(27-15-13-17-9-3-6-12-20(17)24)26-14-7-8-16-28-21(29)18-10-4-5-11-19(18)22(28)30/h3-6,9-12H,2,7-8,13-16H2,1H3,(H2,25,26,27)
InChIKeyPVCYEKYPZFQRMT-UHFFFAOYSA-N
XLogP3.00
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.00
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

2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111826736
methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide
CID 111361106
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-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111362002
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785942
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108875100
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111361692
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362219
3-(1,3-dioxoisoindol-2-yl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 8636592
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111362727
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111828903

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine (CID 111831270) is 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine is CCN/C(=N\CCCCN1C(=O)c2ccccc2C1=O)NCCc1ccccc1F.
What is the InChIKey of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The InChIKey is PVCYEKYPZFQRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-2-25-23(27-15-13-17-9-3-6-12-20(17)24)26-14-7-8-16-28-21(29)18-10-4-5-11-19(18)22(28)30/h3-6,9-12H,2,7-8,13-16H2,1H3,(H2,25,26,27).
What are the key properties of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine has a molecular weight of 410.49 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111831270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).