1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine

C23H26FN5O2 — CID 111518601

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1ccn(-c2ccc(F)cc2)n1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26FN5O2/c1-2-25-23(26-12-9-17-3-8-21-22(15-17)31-16-30-21)27-13-10-19-11-14-29(28-19)20-6-4-18(24)5-7-20/h3-8,11,14-15H,2,9-10,12-13,16H2,1H3,(H2,25,26,27)
InChIKeyCDZNDFSFJWUJFU-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.08
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine (PubChem CID 111518601) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine
PubChem CID111518601
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1ccn(-c2ccc(F)cc2)n1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26FN5O2/c1-2-25-23(26-12-9-17-3-8-21-22(15-17)31-16-30-21)27-13-10-19-11-14-29(28-19)20-6-4-18(24)5-7-20/h3-8,11,14-15H,2,9-10,12-13,16H2,1H3,(H2,25,26,27)
InChIKeyCDZNDFSFJWUJFU-UHFFFAOYSA-N
XLogP3.08
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1,3-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine
CID 86777915
1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111512027
1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-propan-2-ylguanidine
CID 111510388
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294
1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136924564
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111379661
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111379156
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111831649
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111354784
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111380355

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine (CID 111518601) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine is CCN/C(=N\CCc1ccn(-c2ccc(F)cc2)n1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine?
The InChIKey is CDZNDFSFJWUJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-2-25-23(26-12-9-17-3-8-21-22(15-17)31-16-30-21)27-13-10-19-11-14-29(28-19)20-6-4-18(24)5-7-20/h3-8,11,14-15H,2,9-10,12-13,16H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine has a molecular weight of 423.49 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine is sourced from PubChem (CID 111518601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).