1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea

C17H17FN2O4 — CID 121132677

IUPAC1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCCC(O)c1ccc2c(c1)OCO2)Nc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O4/c18-12-2-4-13(5-3-12)20-17(22)19-8-7-14(21)11-1-6-15-16(9-11)24-10-23-15/h1-6,9,14,21H,7-8,10H2,(H2,19,20,22)
InChIKeyCXIMHCMBZUAJGP-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.80
Rot. Bonds5

About 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea

1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea (PubChem CID 121132677) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea
PubChem CID121132677
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCCC(O)c1ccc2c(c1)OCO2)Nc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O4/c18-12-2-4-13(5-3-12)20-17(22)19-8-7-14(21)11-1-6-15-16(9-11)24-10-23-15/h1-6,9,14,21H,7-8,10H2,(H2,19,20,22)
InChIKeyCXIMHCMBZUAJGP-UHFFFAOYSA-N
XLogP2.80
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-tert-butylphenyl)urea
CID 121132692
N'-(4-acetamidophenyl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]oxamide
CID 121132642
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea
CID 71804381
1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
CID 99981757
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 51119941
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide
CID 97042754
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365
1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea
CID 99998137
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 71804371
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea (CID 121132677) is 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea is O=C(NCCC(O)c1ccc2c(c1)OCO2)Nc1ccc(F)cc1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea?
The InChIKey is CXIMHCMBZUAJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c18-12-2-4-13(5-3-12)20-17(22)19-8-7-14(21)11-1-6-15-16(9-11)24-10-23-15/h1-6,9,14,21H,7-8,10H2,(H2,19,20,22).
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea?
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea has a molecular weight of 332.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 121132677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).