2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide

C21H24N2O7 — CID 5435659

IUPAC2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide
SMILESO=C(Cc1ccccc1)N/N=C\c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H24N2O7/c24-12-16-18(26)19(27)20(28)21(30-16)29-15-8-6-14(7-9-15)11-22-23-17(25)10-13-4-2-1-3-5-13/h1-9,11,16,18-21,24,26-28H,10,12H2,(H,23,25)/b22-11-/t16-,18-,19+,20-,21-/m0/s1
InChIKeyAMXHZYWDUXDUDV-CEUOTIJLSA-N
MW416.43 g/mol
LogP-0.44
Rot. Bonds7

About 2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide

2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide (PubChem CID 5435659) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide
PubChem CID5435659
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide
SMILESO=C(Cc1ccccc1)N/N=C\c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H24N2O7/c24-12-16-18(26)19(27)20(28)21(30-16)29-15-8-6-14(7-9-15)11-22-23-17(25)10-13-4-2-1-3-5-13/h1-9,11,16,18-21,24,26-28H,10,12H2,(H,23,25)/b22-11-/t16-,18-,19+,20-,21-/m0/s1
InChIKeyAMXHZYWDUXDUDV-CEUOTIJLSA-N
XLogP-0.44
TPSA140.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 3380016
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
(2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide
CID 129448300
1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone
CID 7514105
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 23144947
2-[4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 956205
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 54569433
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 6874469
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 67135520

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide (CID 5435659) is 2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide is O=C(Cc1ccccc1)N/N=C\c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of 2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide?
The InChIKey is AMXHZYWDUXDUDV-CEUOTIJLSA-N. The full InChI is InChI=1S/C21H24N2O7/c24-12-16-18(26)19(27)20(28)21(30-16)29-15-8-6-14(7-9-15)11-22-23-17(25)10-13-4-2-1-3-5-13/h1-9,11,16,18-21,24,26-28H,10,12H2,(H,23,25)/b22-11-/t16-,18-,19+,20-,21-/m0/s1.
What are the key properties of 2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide?
2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide has a molecular weight of 416.43 g/mol, XLogP of -0.44, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 5435659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).