N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide

C23H28N4O8 — CID 3704714

IUPACN,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide
SMILESCOc1cc(C=NNC(=O)CCCC(=O)NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C23H28N4O8/c1-32-16-8-14(9-17(33-2)22(16)30)12-24-26-20(28)6-5-7-21(29)27-25-13-15-10-18(34-3)23(31)19(11-15)35-4/h8-13,30-31H,5-7H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyJCXUJHMYKYSBQD-UHFFFAOYSA-N
MW488.50 g/mol
LogP1.90
Rot. Bonds12

About N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide

N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide (PubChem CID 3704714) has the molecular formula C23H28N4O8 and a molecular weight of 488.50 g/mol. Its IUPAC name is N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide
PubChem CID3704714
Molecular FormulaC23H28N4O8
Molecular Weight488.50 g/mol
Exact Mass488.19
IUPAC NameN,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide
SMILESCOc1cc(C=NNC(=O)CCCC(=O)NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C23H28N4O8/c1-32-16-8-14(9-17(33-2)22(16)30)12-24-26-20(28)6-5-7-21(29)27-25-13-15-10-18(34-3)23(31)19(11-15)35-4/h8-13,30-31H,5-7H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyJCXUJHMYKYSBQD-UHFFFAOYSA-N
XLogP1.90
TPSA160.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide?
The IUPAC name of N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide (CID 3704714) is N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide.
What is the SMILES notation for N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide?
The canonical SMILES for N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide is COc1cc(C=NNC(=O)CCCC(=O)NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O.
What is the InChIKey of N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide?
The InChIKey is JCXUJHMYKYSBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O8/c1-32-16-8-14(9-17(33-2)22(16)30)12-24-26-20(28)6-5-7-21(29)27-25-13-15-10-18(34-3)23(31)19(11-15)35-4/h8-13,30-31H,5-7H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide?
N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide has a molecular weight of 488.50 g/mol, XLogP of 1.90, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide is sourced from PubChem (CID 3704714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).