N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide

C23H27NO6 — CID 9199734

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c(C=O)c1
InChIInChI=1S/C23H27NO6/c1-15(2)23(16-5-7-20-21(12-16)29-10-4-9-28-20)24-22(26)14-30-19-8-6-18(27-3)11-17(19)13-25/h5-8,11-13,15,23H,4,9-10,14H2,1-3H3,(H,24,26)/t23-/m0/s1
InChIKeyWFBGBANQRDUROC-QHCPKHFHSA-N
MW413.47 g/mol
LogP3.56
Rot. Bonds8

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide (PubChem CID 9199734) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide
PubChem CID9199734
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c(C=O)c1
InChIInChI=1S/C23H27NO6/c1-15(2)23(16-5-7-20-21(12-16)29-10-4-9-28-20)24-22(26)14-30-19-8-6-18(27-3)11-17(19)13-25/h5-8,11-13,15,23H,4,9-10,14H2,1-3H3,(H,24,26)/t23-/m0/s1
InChIKeyWFBGBANQRDUROC-QHCPKHFHSA-N
XLogP3.56
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9338347
2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 8808316
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-methoxyphenoxy)acetamide
CID 7669767
2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide
CID 42896332
methyl 4-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzoate
CID 9019591
2-(2-chlorophenoxy)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9011762
N-[(2R)-butan-2-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 8633812
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 8634222
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 45015101
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 18293218
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,6-dimethylphenoxy)acetamide
CID 9258214
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,6-dimethylphenoxy)acetamide
CID 18198354

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide (CID 9199734) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c(C=O)c1.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide?
The InChIKey is WFBGBANQRDUROC-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27NO6/c1-15(2)23(16-5-7-20-21(12-16)29-10-4-9-28-20)24-22(26)14-30-19-8-6-18(27-3)11-17(19)13-25/h5-8,11-13,15,23H,4,9-10,14H2,1-3H3,(H,24,26)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide has a molecular weight of 413.47 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide is sourced from PubChem (CID 9199734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).