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

C19H21FN2O3 — CID 134042620

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea
SMILESCC(c1ccc(F)cc1)N(C)C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C19H21FN2O3/c1-13(14-7-9-15(20)10-8-14)22(2)19(23)21-11-16-12-24-17-5-3-4-6-18(17)25-16/h3-10,13,16H,11-12H2,1-2H3,(H,21,23)
InChIKeyKAIISWDIAVCFOX-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.37
Rot. Bonds4

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

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea (PubChem CID 134042620) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea
PubChem CID134042620
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea
SMILESCC(c1ccc(F)cc1)N(C)C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C19H21FN2O3/c1-13(14-7-9-15(20)10-8-14)22(2)19(23)21-11-16-12-24-17-5-3-4-6-18(17)25-16/h3-10,13,16H,11-12H2,1-2H3,(H,21,23)
InChIKeyKAIISWDIAVCFOX-UHFFFAOYSA-N
XLogP3.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010612
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010613
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea
CID 41253956
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133250505
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
5-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpentanamide
CID 82012034
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914844
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 39769201

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea (CID 134042620) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea is CC(c1ccc(F)cc1)N(C)C(=O)NCC1COc2ccccc2O1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea?
The InChIKey is KAIISWDIAVCFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-13(14-7-9-15(20)10-8-14)22(2)19(23)21-11-16-12-24-17-5-3-4-6-18(17)25-16/h3-10,13,16H,11-12H2,1-2H3,(H,21,23).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea has a molecular weight of 344.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea is sourced from PubChem (CID 134042620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).