4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide

C25H24N2O5 — CID 56545585

IUPAC4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide
SMILESCC(NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H24N2O5/c1-16(19-7-12-22-23(15-19)31-14-2-13-30-22)27-25(29)18-5-10-21(11-6-18)32-20-8-3-17(4-9-20)24(26)28/h3-12,15-16H,2,13-14H2,1H3,(H2,26,28)(H,27,29)
InChIKeyGTFRGSNGQJKZQM-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.23
Rot. Bonds6

About 4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide

4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide (PubChem CID 56545585) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide.

Molecular Properties

Compound Name4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide
PubChem CID56545585
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide
SMILESCC(NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H24N2O5/c1-16(19-7-12-22-23(15-19)31-14-2-13-30-22)27-25(29)18-5-10-21(11-6-18)32-20-8-3-17(4-9-20)24(26)28/h3-12,15-16H,2,13-14H2,1H3,(H2,26,28)(H,27,29)
InChIKeyGTFRGSNGQJKZQM-UHFFFAOYSA-N
XLogP4.23
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
CID 55580358
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-prop-2-enoxybenzamide
CID 133230488
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 39496154
4-cyano-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 51177603
4-[4-[1-(3-bromophenyl)ethylcarbamoyl]phenoxy]benzamide
CID 56545771
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 26111659
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 39496191
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide
CID 55579514
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide?
The IUPAC name of 4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide (CID 56545585) is 4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide.
What is the SMILES notation for 4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide?
The canonical SMILES for 4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide is CC(NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide?
The InChIKey is GTFRGSNGQJKZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-16(19-7-12-22-23(15-19)31-14-2-13-30-22)27-25(29)18-5-10-21(11-6-18)32-20-8-3-17(4-9-20)24(26)28/h3-12,15-16H,2,13-14H2,1H3,(H2,26,28)(H,27,29).
What are the key properties of 4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide?
4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide has a molecular weight of 432.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide is sourced from PubChem (CID 56545585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).