N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide

C20H22N4O5 — CID 171921326

IUPACN-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide
SMILESO=C(N/N=C(\C=N\NC(=O)c1ccccc1)C[C@@H](O)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C20H22N4O5/c25-13-18(27)17(26)11-16(22-24-20(29)15-9-5-2-6-10-15)12-21-23-19(28)14-7-3-1-4-8-14/h1-10,12,17-18,25-27H,11,13H2,(H,23,28)(H,24,29)/b21-12+,22-16-/t17-,18-/m1/s1
InChIKeyFJSXOOVXUKPJIB-RQKQWIAKSA-N
MW398.42 g/mol
LogP0.29
Rot. Bonds9

About N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide

N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide (PubChem CID 171921326) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide
PubChem CID171921326
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC NameN-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide
SMILESO=C(N/N=C(\C=N\NC(=O)c1ccccc1)C[C@@H](O)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C20H22N4O5/c25-13-18(27)17(26)11-16(22-24-20(29)15-9-5-2-6-10-15)12-21-23-19(28)14-7-3-1-4-8-14/h1-10,12,17-18,25-27H,11,13H2,(H,23,28)(H,24,29)/b21-12+,22-16-/t17-,18-/m1/s1
InChIKeyFJSXOOVXUKPJIB-RQKQWIAKSA-N
XLogP0.29
TPSA143.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[(E)-[(2E)-2-(benzoylhydrazinylidene)-2-di(propan-2-yloxy)phosphorylethylidene]amino]benzamide
CID 6872246
N-[(Z)-[(2Z)-2-(benzoylhydrazinylidene)-2-di(propan-2-yloxy)phosphorylethylidene]amino]benzamide
CID 6405795
N-[(Z)-4-methylpentan-2-ylideneamino]benzamide
CID 6030985
N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 5397614
N-[(Z)-prop-2-enylideneamino]benzamide
CID 5356202
N-(pentan-3-ylideneamino)benzamide
CID 4611553
N-[(E)-[3-[(E)-(benzoylhydrazinylidene)methyl]-5-[(Z)-(benzoylhydrazinylidene)methyl]phenyl]methylideneamino]benzamide
CID 45048078
N-(2,3-dihydroxy-1-phenylpropyl)benzamide
CID 14650575
N-(diaminomethylideneamino)benzamide;hydrochloride
CID 156587607
N-(1,3-diphenylpropan-2-ylideneamino)benzamide
CID 5109505
N-[(Z)-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexylidene]amino]benzamide
CID 7350448
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide?
The IUPAC name of N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide (CID 171921326) is N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide.
What is the SMILES notation for N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide?
The canonical SMILES for N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide is O=C(N/N=C(\C=N\NC(=O)c1ccccc1)C[C@@H](O)[C@H](O)CO)c1ccccc1.
What is the InChIKey of N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide?
The InChIKey is FJSXOOVXUKPJIB-RQKQWIAKSA-N. The full InChI is InChI=1S/C20H22N4O5/c25-13-18(27)17(26)11-16(22-24-20(29)15-9-5-2-6-10-15)12-21-23-19(28)14-7-3-1-4-8-14/h1-10,12,17-18,25-27H,11,13H2,(H,23,28)(H,24,29)/b21-12+,22-16-/t17-,18-/m1/s1.
What are the key properties of N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide?
N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide has a molecular weight of 398.42 g/mol, XLogP of 0.29, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide is sourced from PubChem (CID 171921326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).