N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide

C28H38N4O6 — CID 5058567

IUPACN,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide
SMILESCOc1ccc(C(C)=NNC(=O)CCCCCCC(=O)NN=C(C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H38N4O6/c1-19(21-13-15-23(35-3)25(17-21)37-5)29-31-27(33)11-9-7-8-10-12-28(34)32-30-20(2)22-14-16-24(36-4)26(18-22)38-6/h13-18H,7-12H2,1-6H3,(H,31,33)(H,32,34)
InChIKeyHELORDDUVKKBGF-UHFFFAOYSA-N
MW526.63 g/mol
LogP4.44
Rot. Bonds15

About N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide

N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide (PubChem CID 5058567) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide.

Molecular Properties

Compound NameN,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide
PubChem CID5058567
Molecular FormulaC28H38N4O6
Molecular Weight526.63 g/mol
Exact Mass526.28
IUPAC NameN,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide
SMILESCOc1ccc(C(C)=NNC(=O)CCCCCCC(=O)NN=C(C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H38N4O6/c1-19(21-13-15-23(35-3)25(17-21)37-5)29-31-27(33)11-9-7-8-10-12-28(34)32-30-20(2)22-14-16-24(36-4)26(18-22)38-6/h13-18H,7-12H2,1-6H3,(H,31,33)(H,32,34)
InChIKeyHELORDDUVKKBGF-UHFFFAOYSA-N
XLogP4.44
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[1-(3,4-dimethoxyphenyl)ethylideneamino]-3-phenylpropanamide
CID 4146056
2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 92664451
N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]octanediamide
CID 3411990
N,N'-bis[1-(3,4-dichlorophenyl)ethylideneamino]octanediamide
CID 3439287
N-[1-(3,4-dimethylphenyl)ethylideneamino]undecanamide
CID 3644436
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-thiophen-2-ylacetamide
CID 5425405
2-(4-chloro-2-methylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 5050963
2-(2,4-dichlorophenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 1351524
N,N'-bis[(Z)-1-(4-hydroxyphenyl)ethylideneamino]nonanediamide
CID 136878224
N,N'-bis[(Z)-1-naphthalen-2-ylethylideneamino]nonanediamide
CID 92652613
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
N,N'-bis(1-naphthalen-2-ylethylideneamino)octanediamide
CID 4172674

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide?
The IUPAC name of N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide (CID 5058567) is N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide.
What is the SMILES notation for N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide?
The canonical SMILES for N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide is COc1ccc(C(C)=NNC(=O)CCCCCCC(=O)NN=C(C)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide?
The InChIKey is HELORDDUVKKBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-19(21-13-15-23(35-3)25(17-21)37-5)29-31-27(33)11-9-7-8-10-12-28(34)32-30-20(2)22-14-16-24(36-4)26(18-22)38-6/h13-18H,7-12H2,1-6H3,(H,31,33)(H,32,34).
What are the key properties of N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide?
N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide has a molecular weight of 526.63 g/mol, XLogP of 4.44, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide is sourced from PubChem (CID 5058567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).