3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea

C20H21FN2O4 — CID 52658460

IUPAC3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCCOc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C20H21FN2O4/c21-15-3-1-14(2-4-15)12-23(16-5-6-16)20(24)22-9-10-25-17-7-8-18-19(11-17)27-13-26-18/h1-4,7-8,11,16H,5-6,9-10,12-13H2,(H,22,24)
InChIKeyMESYKFJZCAOMGN-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.31
Rot. Bonds7

About 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea

3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea (PubChem CID 52658460) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea
PubChem CID52658460
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCCOc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C20H21FN2O4/c21-15-3-1-14(2-4-15)12-23(16-5-6-16)20(24)22-9-10-25-17-7-8-18-19(11-17)27-13-26-18/h1-4,7-8,11,16H,5-6,9-10,12-13H2,(H,22,24)
InChIKeyMESYKFJZCAOMGN-UHFFFAOYSA-N
XLogP3.31
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea (CID 52658460) is 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea is O=C(NCCOc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C1CC1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is MESYKFJZCAOMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c21-15-3-1-14(2-4-15)12-23(16-5-6-16)20(24)22-9-10-25-17-7-8-18-19(11-17)27-13-26-18/h1-4,7-8,11,16H,5-6,9-10,12-13H2,(H,22,24).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea?
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 372.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 52658460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).