1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea

C19H21FN2O3 — CID 41304249

IUPAC1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21FN2O3/c1-12(2)18(13-7-8-16-17(11-13)25-10-9-24-16)22-19(23)21-15-6-4-3-5-14(15)20/h3-8,11-12,18H,9-10H2,1-2H3,(H2,21,22,23)/t18-/m1/s1
InChIKeyXQEFWQCRVDCJEA-GOSISDBHSA-N
MW344.39 g/mol
LogP4.12
Rot. Bonds4

About 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea

1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea (PubChem CID 41304249) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea
PubChem CID41304249
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21FN2O3/c1-12(2)18(13-7-8-16-17(11-13)25-10-9-24-16)22-19(23)21-15-6-4-3-5-14(15)20/h3-8,11-12,18H,9-10H2,1-2H3,(H2,21,22,23)/t18-/m1/s1
InChIKeyXQEFWQCRVDCJEA-GOSISDBHSA-N
XLogP4.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258220
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258223
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)urea
CID 40927715
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 41439579
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide
CID 41215807
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea
CID 41439599
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580103
3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide
CID 95143459
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-phenylpropanamide
CID 119691891
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(phenylcarbamoylamino)acetamide
CID 42929381
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea (CID 41304249) is 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea is CC(C)[C@@H](NC(=O)Nc1ccccc1F)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea?
The InChIKey is XQEFWQCRVDCJEA-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-12(2)18(13-7-8-16-17(11-13)25-10-9-24-16)22-19(23)21-15-6-4-3-5-14(15)20/h3-8,11-12,18H,9-10H2,1-2H3,(H2,21,22,23)/t18-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea?
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea has a molecular weight of 344.39 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 41304249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).