N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

C21H24N2O7 — CID 118715887

IUPACN-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESCc1ccc(/C=N/NC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C21H24N2O7/c1-12-2-4-13(5-3-12)10-22-23-20(28)14-6-8-15(9-7-14)29-21-19(27)18(26)17(25)16(11-24)30-21/h2-10,16-19,21,24-27H,11H2,1H3,(H,23,28)/b22-10+/t16-,17-,18+,19-,21-/m1/s1
InChIKeyBFZAIBVHVHIVDR-LCVGJYILSA-N
MW416.43 g/mol
LogP-0.06
Rot. Bonds6

About N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (PubChem CID 118715887) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
PubChem CID118715887
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC NameN-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESCc1ccc(/C=N/NC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C21H24N2O7/c1-12-2-4-13(5-3-12)10-22-23-20(28)14-6-8-15(9-7-14)29-21-19(27)18(26)17(25)16(11-24)30-21/h2-10,16-19,21,24-27H,11H2,1H3,(H,23,28)/b22-10+/t16-,17-,18+,19-,21-/m1/s1
InChIKeyBFZAIBVHVHIVDR-LCVGJYILSA-N
XLogP-0.06
TPSA140.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 5-0.06
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'}

Analyze N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 3380016
[(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea
CID 45485923
2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide
CID 5435659
(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
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
N-[(Z)-(4-methylphenyl)methylideneamino]-4-propoxybenzamide
CID 92658946
1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 40535908
4-ethoxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4249365
1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 4872984
(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58061940
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (CID 118715887) is N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.
What is the SMILES notation for N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The canonical SMILES for N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is Cc1ccc(/C=N/NC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The InChIKey is BFZAIBVHVHIVDR-LCVGJYILSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-12-2-4-13(5-3-12)10-22-23-20(28)14-6-8-15(9-7-14)29-21-19(27)18(26)17(25)16(11-24)30-21/h2-10,16-19,21,24-27H,11H2,1H3,(H,23,28)/b22-10+/t16-,17-,18+,19-,21-/m1/s1.
What are the key properties of N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide has a molecular weight of 416.43 g/mol, XLogP of -0.06, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is sourced from PubChem (CID 118715887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).