N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide

C25H25NO4 — CID 7669654

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H25NO4/c1-17(2)24(18-11-12-22-23(16-18)29-14-13-28-22)26-25(27)19-7-6-10-21(15-19)30-20-8-4-3-5-9-20/h3-12,15-17,24H,13-14H2,1-2H3,(H,26,27)/t24-/m0/s1
InChIKeyOHKBDQUZZYAXKF-DEOSSOPVSA-N
MW403.48 g/mol
LogP5.38
Rot. Bonds6

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide (PubChem CID 7669654) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide
PubChem CID7669654
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H25NO4/c1-17(2)24(18-11-12-22-23(16-18)29-14-13-28-22)26-25(27)19-7-6-10-21(15-19)30-20-8-4-3-5-9-20/h3-12,15-17,24H,13-14H2,1-2H3,(H,26,27)/t24-/m0/s1
InChIKeyOHKBDQUZZYAXKF-DEOSSOPVSA-N
XLogP5.38
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide
CID 7671665
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119691905
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
3-(cyclopropanecarbonylamino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 55387788
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 55387722
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(tetrazol-1-yl)benzamide
CID 51206366
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide
CID 134052781
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide
CID 9258458
3,5-diacetamido-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 39966484

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide (CID 7669654) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide is CC(C)[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide?
The InChIKey is OHKBDQUZZYAXKF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25NO4/c1-17(2)24(18-11-12-22-23(16-18)29-14-13-28-22)26-25(27)19-7-6-10-21(15-19)30-20-8-4-3-5-9-20/h3-12,15-17,24H,13-14H2,1-2H3,(H,26,27)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide has a molecular weight of 403.48 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide is sourced from PubChem (CID 7669654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).