2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide

C20H23FN4O3 — CID 111379661

IUPAC2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23FN4O3/c1-2-22-20(24-12-19(26)25-16-6-4-15(21)5-7-16)23-10-9-14-3-8-17-18(11-14)28-13-27-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyAHEWFJHQWWANIF-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.29
Rot. Bonds7

About 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide

2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 111379661) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
PubChem CID111379661
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23FN4O3/c1-2-22-20(24-12-19(26)25-16-6-4-15(21)5-7-16)23-10-9-14-3-8-17-18(11-14)28-13-27-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyAHEWFJHQWWANIF-UHFFFAOYSA-N
XLogP2.29
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
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

2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111379924
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-benzylacetamide
CID 111379863
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111361623
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501488
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111361622
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
2-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111339269
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111379793
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111381039
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine
CID 111518601

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide (CID 111379661) is 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is AHEWFJHQWWANIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-2-22-20(24-12-19(26)25-16-6-4-15(21)5-7-16)23-10-9-14-3-8-17-18(11-14)28-13-27-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,25,26)(H2,22,23,24).
What are the key properties of 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 386.43 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111379661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).