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

C17H17FN2O4 — CID 112975116

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCCOc1ccc2c(c1)OCO2)NCc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O4/c18-13-3-1-12(2-4-13)10-20-17(21)19-7-8-22-14-5-6-15-16(9-14)24-11-23-15/h1-6,9H,7-8,10-11H2,(H2,19,20,21)
InChIKeyNSOJBUHGRBOHHE-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.43
Rot. Bonds6

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

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 112975116) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID112975116
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCCOc1ccc2c(c1)OCO2)NCc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O4/c18-13-3-1-12(2-4-13)10-20-17(21)19-7-8-22-14-5-6-15-16(9-14)24-11-23-15/h1-6,9H,7-8,10-11H2,(H2,19,20,21)
InChIKeyNSOJBUHGRBOHHE-UHFFFAOYSA-N
XLogP2.43
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
CID 55741471
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea
CID 60601729
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-1-[(4-fluorophenyl)methyl]urea
CID 52658460
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167762290
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
3-(1,3-benzodioxol-5-yloxy)-N-[(4-fluorophenyl)methyl]propane-1-sulfonamide
CID 16884247
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
CID 154773996

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea (CID 112975116) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea is O=C(NCCOc1ccc2c(c1)OCO2)NCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is NSOJBUHGRBOHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c18-13-3-1-12(2-4-13)10-20-17(21)19-7-8-22-14-5-6-15-16(9-14)24-11-23-15/h1-6,9H,7-8,10-11H2,(H2,19,20,21).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 332.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 112975116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).