N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide

C28H38N4O8 — CID 3495405

IUPACN,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide
SMILESCOc1cc(OC)c(OC)cc1C=NNC(=O)CCCCCCC(=O)NN=Cc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C28H38N4O8/c1-35-21-15-25(39-5)23(37-3)13-19(21)17-29-31-27(33)11-9-7-8-10-12-28(34)32-30-18-20-14-24(38-4)26(40-6)16-22(20)36-2/h13-18H,7-12H2,1-6H3,(H,31,33)(H,32,34)
InChIKeyORGGHYKTAPBERK-UHFFFAOYSA-N
MW558.63 g/mol
LogP3.68
Rot. Bonds17

About N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide

N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide (PubChem CID 3495405) has the molecular formula C28H38N4O8 and a molecular weight of 558.63 g/mol. Its IUPAC name is N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide.

Molecular Properties

Compound NameN,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide
PubChem CID3495405
Molecular FormulaC28H38N4O8
Molecular Weight558.63 g/mol
Exact Mass558.27
IUPAC NameN,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide
SMILESCOc1cc(OC)c(OC)cc1C=NNC(=O)CCCCCCC(=O)NN=Cc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C28H38N4O8/c1-35-21-15-25(39-5)23(37-3)13-19(21)17-29-31-27(33)11-9-7-8-10-12-28(34)32-30-18-20-14-24(38-4)26(40-6)16-22(20)36-2/h13-18H,7-12H2,1-6H3,(H,31,33)(H,32,34)
InChIKeyORGGHYKTAPBERK-UHFFFAOYSA-N
XLogP3.68
TPSA138.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-[(2,4,5-trimethoxyphenyl)methylideneamino]octanamide
CID 4657940
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]nonanamide
CID 5334708
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
[2-[(Z)-[[10-[(2Z)-2-[(2-acetyloxy-5-methoxyphenyl)methylidene]hydrazinyl]-10-oxodecanoyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate
CID 98310557
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110526401
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
2-(2-methylphenoxy)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5456697
2-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 9122763
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110511620
N-[(2,3,4-trimethoxyphenyl)methylideneamino]nonanamide
CID 4181503
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6187752

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide?
The IUPAC name of N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide (CID 3495405) is N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide.
What is the SMILES notation for N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide?
The canonical SMILES for N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide is COc1cc(OC)c(OC)cc1C=NNC(=O)CCCCCCC(=O)NN=Cc1cc(OC)c(OC)cc1OC.
What is the InChIKey of N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide?
The InChIKey is ORGGHYKTAPBERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O8/c1-35-21-15-25(39-5)23(37-3)13-19(21)17-29-31-27(33)11-9-7-8-10-12-28(34)32-30-18-20-14-24(38-4)26(40-6)16-22(20)36-2/h13-18H,7-12H2,1-6H3,(H,31,33)(H,32,34).
What are the key properties of N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide?
N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide has a molecular weight of 558.63 g/mol, XLogP of 3.68, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide is sourced from PubChem (CID 3495405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).