N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C17H16FNO3 — CID 52772937

IUPACN-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cccc2c1OCCO2
InChIInChI=1S/C17H16FNO3/c18-13-6-4-12(5-7-13)8-9-19-17(20)14-2-1-3-15-16(14)22-11-10-21-15/h1-7H,8-11H2,(H,19,20)
InChIKeyYWNLNXBTHAPBQV-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.57
Rot. Bonds4

About N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 52772937) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID52772937
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cccc2c1OCCO2
InChIInChI=1S/C17H16FNO3/c18-13-6-4-12(5-7-13)8-9-19-17(20)14-2-1-3-15-16(14)22-11-10-21-15/h1-7H,8-11H2,(H,19,20)
InChIKeyYWNLNXBTHAPBQV-UHFFFAOYSA-N
XLogP2.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 60544080
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614601
N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 107848624
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-(2-piperidin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60902424
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 21268047
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114147402
N-(5-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 155977100
2-chloro-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-fluorophenyl)ethanone
CID 81239408

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 52772937) is N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCCc1ccc(F)cc1)c1cccc2c1OCCO2.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is YWNLNXBTHAPBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c18-13-6-4-12(5-7-13)8-9-19-17(20)14-2-1-3-15-16(14)22-11-10-21-15/h1-7H,8-11H2,(H,19,20).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 301.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 52772937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).