3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea

C19H19Cl2FN2O3 — CID 55472355

IUPAC3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
SMILESCC(NC(=O)N(C)Cc1ccc2c(c1)OCCO2)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2FN2O3/c1-11(13-8-16(22)15(21)9-14(13)20)23-19(25)24(2)10-12-3-4-17-18(7-12)27-6-5-26-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,23,25)
InChIKeyPNAUXPOKJBMACZ-UHFFFAOYSA-N
MW413.28 g/mol
LogP4.81
Rot. Bonds4

About 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea

3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea (PubChem CID 55472355) has the molecular formula C19H19Cl2FN2O3 and a molecular weight of 413.28 g/mol. Its IUPAC name is 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
PubChem CID55472355
Molecular FormulaC19H19Cl2FN2O3
Molecular Weight413.28 g/mol
Exact Mass412.08
IUPAC Name3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
SMILESCC(NC(=O)N(C)Cc1ccc2c(c1)OCCO2)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2FN2O3/c1-11(13-8-16(22)15(21)9-14(13)20)23-19(25)24(2)10-12-3-4-17-18(7-12)27-6-5-26-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,23,25)
InChIKeyPNAUXPOKJBMACZ-UHFFFAOYSA-N
XLogP4.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(2-methylpropyl)urea
CID 47128112
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea
CID 95206358
3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea
CID 51326047
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide
CID 56513804
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 94021442
N-[1-(2,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42925134
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 94021444
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea
CID 112831926
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea
CID 55910328
3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 17485093
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 41215173

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea?
The IUPAC name of 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea (CID 55472355) is 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea?
The canonical SMILES for 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea is CC(NC(=O)N(C)Cc1ccc2c(c1)OCCO2)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea?
The InChIKey is PNAUXPOKJBMACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O3/c1-11(13-8-16(22)15(21)9-14(13)20)23-19(25)24(2)10-12-3-4-17-18(7-12)27-6-5-26-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,23,25).
What are the key properties of 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea?
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea has a molecular weight of 413.28 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea is sourced from PubChem (CID 55472355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).