1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea

C17H17FN2O5 — CID 51102218

IUPAC1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCC(O)COc1ccc2c(c1)OCO2)Nc1cccc(F)c1
InChIInChI=1S/C17H17FN2O5/c18-11-2-1-3-12(6-11)20-17(22)19-8-13(21)9-23-14-4-5-15-16(7-14)25-10-24-15/h1-7,13,21H,8-10H2,(H2,19,20,22)
InChIKeyCRXWKVMOHAQTRQ-UHFFFAOYSA-N
MW348.33 g/mol
LogP2.12
Rot. Bonds6

About 1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea

1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea (PubChem CID 51102218) has the molecular formula C17H17FN2O5 and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea
PubChem CID51102218
Molecular FormulaC17H17FN2O5
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Name1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCC(O)COc1ccc2c(c1)OCO2)Nc1cccc(F)c1
InChIInChI=1S/C17H17FN2O5/c18-11-2-1-3-12(6-11)20-17(22)19-8-13(21)9-23-14-4-5-15-16(7-14)25-10-24-15/h1-7,13,21H,8-10H2,(H2,19,20,22)
InChIKeyCRXWKVMOHAQTRQ-UHFFFAOYSA-N
XLogP2.12
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyridine-4-carboxamide
CID 94796566
N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide
CID 94799470
N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenoxy)acetamide
CID 2709600
4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122025005
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-chlorophenyl)acetamide
CID 52505208
4-amino-N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]butanamide
CID 119305084
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290583
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 52580627
1-(4-fluorophenyl)-3-[2-hydroxy-3-(3-methylphenoxy)propyl]urea
CID 110904652
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119751804
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea
CID 6975982
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea (CID 51102218) is 1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea is O=C(NCC(O)COc1ccc2c(c1)OCO2)Nc1cccc(F)c1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea?
The InChIKey is CRXWKVMOHAQTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5/c18-11-2-1-3-12(6-11)20-17(22)19-8-13(21)9-23-14-4-5-15-16(7-14)25-10-24-15/h1-7,13,21H,8-10H2,(H2,19,20,22).
What are the key properties of 1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea?
1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea has a molecular weight of 348.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 51102218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).