1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea

C19H15F2N3O3 — CID 51115287

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea
SMILESO=C(NCCc1cccc2cccnc12)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H15F2N3O3/c20-19(21)26-15-7-6-14(11-16(15)27-19)24-18(25)23-10-8-13-4-1-3-12-5-2-9-22-17(12)13/h1-7,9,11H,8,10H2,(H2,23,24,25)
InChIKeyPYDHOIQYIKBJHV-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.92
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea (PubChem CID 51115287) has the molecular formula C19H15F2N3O3 and a molecular weight of 371.34 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea
PubChem CID51115287
Molecular FormulaC19H15F2N3O3
Molecular Weight371.34 g/mol
Exact Mass371.11
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea
SMILESO=C(NCCc1cccc2cccnc12)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H15F2N3O3/c20-19(21)26-15-7-6-14(11-16(15)27-19)24-18(25)23-10-8-13-4-1-3-12-5-2-9-22-17(12)13/h1-7,9,11H,8,10H2,(H2,23,24,25)
InChIKeyPYDHOIQYIKBJHV-UHFFFAOYSA-N
XLogP3.92
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 47032864
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate
CID 46688017
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea
CID 118763576
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115584060
1-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-quinolin-8-ylethyl)urea
CID 78886962
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea
CID 86864145
methyl N-(2-quinolin-8-ylethyl)carbamate
CID 115577084
2-[2-oxo-2-(2-quinolin-8-ylethylamino)ethoxy]-N-(2-quinolin-8-ylethyl)acetamide
CID 78847250
3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 107517736
1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-quinolin-8-ylethyl)urea
CID 47042479
(2R)-2-amino-N-(2-quinolin-8-ylethyl)propanamide
CID 78983595
1-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea (CID 51115287) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea is O=C(NCCc1cccc2cccnc12)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea?
The InChIKey is PYDHOIQYIKBJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O3/c20-19(21)26-15-7-6-14(11-16(15)27-19)24-18(25)23-10-8-13-4-1-3-12-5-2-9-22-17(12)13/h1-7,9,11H,8,10H2,(H2,23,24,25).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea has a molecular weight of 371.34 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea is sourced from PubChem (CID 51115287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).