2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide

C22H32N2O5 — CID 170262259

IUPAC2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide
SMILESCO[C@H](/C(=N/OCC(=O)NCc1ccc2c(c1)C=CC2)[C@@H](O)[C@@H](C)O)C(C)(C)C
InChIInChI=1S/C22H32N2O5/c1-14(25)20(27)19(21(28-5)22(2,3)4)24-29-13-18(26)23-12-15-9-10-16-7-6-8-17(16)11-15/h6,8-11,14,20-21,25,27H,7,12-13H2,1-5H3,(H,23,26)/b24-19+/t14-,20+,21-/m1/s1
InChIKeyDEYCTIJBEOJRHG-QTZOHWOPSA-N
MW404.51 g/mol
LogP2.05
Rot. Bonds9

About 2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide

2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide (PubChem CID 170262259) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide
PubChem CID170262259
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide
SMILESCO[C@H](/C(=N/OCC(=O)NCc1ccc2c(c1)C=CC2)[C@@H](O)[C@@H](C)O)C(C)(C)C
InChIInChI=1S/C22H32N2O5/c1-14(25)20(27)19(21(28-5)22(2,3)4)24-29-13-18(26)23-12-15-9-10-16-7-6-8-17(16)11-15/h6,8-11,14,20-21,25,27H,7,12-13H2,1-5H3,(H,23,26)/b24-19+/t14-,20+,21-/m1/s1
InChIKeyDEYCTIJBEOJRHG-QTZOHWOPSA-N
XLogP2.05
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide with MolForge

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Related Compounds

1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one
CID 90748729
5-(2-methylpropyl)-1H-indene
CID 18314914
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686762
N-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604876
2-[(1-amino-3-methylbutylidene)amino]oxy-N-[(3-chlorophenyl)methyl]acetamide
CID 75264209
2-[(2-methylpropan-2-yl)oxy]-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 112605367
2-methoxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 885776
N-[[4-(bromomethyl)phenyl]methyl]-2-propan-2-yloxyacetamide
CID 107233774
N-[(3-hydroxyphenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686889
N-[(4-methoxyphenyl)methyl]-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705410
2-(3-ethoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 112977714
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyacetamide
CID 31308040

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide?
The IUPAC name of 2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide (CID 170262259) is 2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide?
The canonical SMILES for 2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide is CO[C@H](/C(=N/OCC(=O)NCc1ccc2c(c1)C=CC2)[C@@H](O)[C@@H](C)O)C(C)(C)C.
What is the InChIKey of 2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide?
The InChIKey is DEYCTIJBEOJRHG-QTZOHWOPSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-14(25)20(27)19(21(28-5)22(2,3)4)24-29-13-18(26)23-12-15-9-10-16-7-6-8-17(16)11-15/h6,8-11,14,20-21,25,27H,7,12-13H2,1-5H3,(H,23,26)/b24-19+/t14-,20+,21-/m1/s1.
What are the key properties of 2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide?
2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide has a molecular weight of 404.51 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1H-inden-5-ylmethyl)acetamide is sourced from PubChem (CID 170262259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).