N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide

C26H27NO4 — CID 7671665

IUPACN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide
SMILESCC(C)[C@@H](NC(=O)c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H27NO4/c1-18(2)25(19-12-13-23-24(17-19)30-15-7-14-29-23)27-26(28)20-8-6-11-22(16-20)31-21-9-4-3-5-10-21/h3-6,8-13,16-18,25H,7,14-15H2,1-2H3,(H,27,28)/t25-/m1/s1
InChIKeyAEUURTLMTYEWJB-RUZDIDTESA-N
MW417.51 g/mol
LogP5.77
Rot. Bonds6

About N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide (PubChem CID 7671665) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide
PubChem CID7671665
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide
SMILESCC(C)[C@@H](NC(=O)c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H27NO4/c1-18(2)25(19-12-13-23-24(17-19)30-15-7-14-29-23)27-26(28)20-8-6-11-22(16-20)31-21-9-4-3-5-10-21/h3-6,8-13,16-18,25H,7,14-15H2,1-2H3,(H,27,28)/t25-/m1/s1
InChIKeyAEUURTLMTYEWJB-RUZDIDTESA-N
XLogP5.77
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide
CID 7669654
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
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 40642259
3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 52518611
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 51931428
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]thiophene-2-carboxamide
CID 39966973
6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide
CID 9114738

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide?
The IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide (CID 7671665) is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide?
The canonical SMILES for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide is CC(C)[C@@H](NC(=O)c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide?
The InChIKey is AEUURTLMTYEWJB-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27NO4/c1-18(2)25(19-12-13-23-24(17-19)30-15-7-14-29-23)27-26(28)20-8-6-11-22(16-20)31-21-9-4-3-5-10-21/h3-6,8-13,16-18,25H,7,14-15H2,1-2H3,(H,27,28)/t25-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide?
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide has a molecular weight of 417.51 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide is sourced from PubChem (CID 7671665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).