N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide

C20H22FN3O4 — CID 47039239

IUPACN-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)NCCc2cc(F)cc3c2OCOC3)c1
InChIInChI=1S/C20H22FN3O4/c1-2-18(25)23-16-4-3-5-17(10-16)24-20(26)22-7-6-13-8-15(21)9-14-11-27-12-28-19(13)14/h3-5,8-10H,2,6-7,11-12H2,1H3,(H,23,25)(H2,22,24,26)
InChIKeyYMCPWCDEZQYYHG-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.40
Rot. Bonds6

About N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide

N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide (PubChem CID 47039239) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide
PubChem CID47039239
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC NameN-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)NCCc2cc(F)cc3c2OCOC3)c1
InChIInChI=1S/C20H22FN3O4/c1-2-18(25)23-16-4-3-5-17(10-16)24-20(26)22-7-6-13-8-15(21)9-14-11-27-12-28-19(13)14/h3-5,8-10H,2,6-7,11-12H2,1H3,(H,23,25)(H2,22,24,26)
InChIKeyYMCPWCDEZQYYHG-UHFFFAOYSA-N
XLogP3.40
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 47039230
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea
CID 55739098
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 86865764
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea
CID 87037058
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea
CID 75456111
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea
CID 119051038
1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
CID 86999685
N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide
CID 55842902
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea
CID 94555448
1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
CID 47081318
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55841367

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide?
The IUPAC name of N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide (CID 47039239) is N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide.
What is the SMILES notation for N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide?
The canonical SMILES for N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide is CCC(=O)Nc1cccc(NC(=O)NCCc2cc(F)cc3c2OCOC3)c1.
What is the InChIKey of N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide?
The InChIKey is YMCPWCDEZQYYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-2-18(25)23-16-4-3-5-17(10-16)24-20(26)22-7-6-13-8-15(21)9-14-11-27-12-28-19(13)14/h3-5,8-10H,2,6-7,11-12H2,1H3,(H,23,25)(H2,22,24,26).
What are the key properties of N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide?
N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide has a molecular weight of 387.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide is sourced from PubChem (CID 47039239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).