N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide

C20H22N4O6 — CID 135555030

IUPACN,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide
SMILESO=C(CCCCC(=O)N/N=C/c1ccc(O)cc1O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C20H22N4O6/c25-15-7-5-13(17(27)9-15)11-21-23-19(29)3-1-2-4-20(30)24-22-12-14-6-8-16(26)10-18(14)28/h5-12,25-28H,1-4H2,(H,23,29)(H,24,30)/b21-11+,22-12+
InChIKeyVTFWQVMCGXXZDV-XHQRYOPUSA-N
MW414.42 g/mol
LogP1.67
Rot. Bonds9

About N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide

N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide (PubChem CID 135555030) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide
PubChem CID135555030
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC NameN,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide
SMILESO=C(CCCCC(=O)N/N=C/c1ccc(O)cc1O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C20H22N4O6/c25-15-7-5-13(17(27)9-15)11-21-23-19(29)3-1-2-4-20(30)24-22-12-14-6-8-16(26)10-18(14)28/h5-12,25-28H,1-4H2,(H,23,29)(H,24,30)/b21-11+,22-12+
InChIKeyVTFWQVMCGXXZDV-XHQRYOPUSA-N
XLogP1.67
TPSA163.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 51.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide?
The IUPAC name of N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide (CID 135555030) is N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide.
What is the SMILES notation for N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide?
The canonical SMILES for N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide is O=C(CCCCC(=O)N/N=C/c1ccc(O)cc1O)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide?
The InChIKey is VTFWQVMCGXXZDV-XHQRYOPUSA-N. The full InChI is InChI=1S/C20H22N4O6/c25-15-7-5-13(17(27)9-15)11-21-23-19(29)3-1-2-4-20(30)24-22-12-14-6-8-16(26)10-18(14)28/h5-12,25-28H,1-4H2,(H,23,29)(H,24,30)/b21-11+,22-12+.
What are the key properties of N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide?
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide has a molecular weight of 414.42 g/mol, XLogP of 1.67, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]hexanediamide is sourced from PubChem (CID 135555030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).