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

C21H25FN2O3 — CID 41439599

IUPAC1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea
SMILESCC(C)[C@@H](NC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3/c1-13(2)20(15-4-7-17(22)8-5-15)24-21(25)23-14(3)16-6-9-18-19(12-16)27-11-10-26-18/h4-9,12-14,20H,10-11H2,1-3H3,(H2,23,24,25)/t14-,20-/m1/s1
InChIKeyKQTCSQMFBNFSAW-JLTOFOAXSA-N
MW372.44 g/mol
LogP4.35
Rot. Bonds5

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

1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea (PubChem CID 41439599) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea
PubChem CID41439599
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea
SMILESCC(C)[C@@H](NC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3/c1-13(2)20(15-4-7-17(22)8-5-15)24-21(25)23-14(3)16-6-9-18-19(12-16)27-11-10-26-18/h4-9,12-14,20H,10-11H2,1-3H3,(H2,23,24,25)/t14-,20-/m1/s1
InChIKeyKQTCSQMFBNFSAW-JLTOFOAXSA-N
XLogP4.35
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 41439579
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)urea
CID 40927715
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193506
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 84965306
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516
(2R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-fluorophenoxy)propanamide
CID 94070197
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-difluorobenzamide
CID 78803541
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea
CID 41304249
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 78708992
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea?
The IUPAC name of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea (CID 41439599) is 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea.
What is the SMILES notation for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea?
The canonical SMILES for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea is CC(C)[C@@H](NC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)c1ccc(F)cc1.
What is the InChIKey of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea?
The InChIKey is KQTCSQMFBNFSAW-JLTOFOAXSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-13(2)20(15-4-7-17(22)8-5-15)24-21(25)23-14(3)16-6-9-18-19(12-16)27-11-10-26-18/h4-9,12-14,20H,10-11H2,1-3H3,(H2,23,24,25)/t14-,20-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea?
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea has a molecular weight of 372.44 g/mol, XLogP of 4.35, 5 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)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea is sourced from PubChem (CID 41439599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).