N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide

C21H24N4O6 — CID 5144233

IUPACN,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
SMILESCOc1ccc(C=NNC(=O)CC(=O)NN=Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H24N4O6/c1-28-16-7-5-14(9-18(16)30-3)12-22-24-20(26)11-21(27)25-23-13-15-6-8-17(29-2)19(10-15)31-4/h5-10,12-13H,11H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyNHXGIMIQQUHXPY-UHFFFAOYSA-N
MW428.45 g/mol
LogP1.71
Rot. Bonds10

About N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide

N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide (PubChem CID 5144233) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
PubChem CID5144233
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC NameN,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
SMILESCOc1ccc(C=NNC(=O)CC(=O)NN=Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H24N4O6/c1-28-16-7-5-14(9-18(16)30-3)12-22-24-20(26)11-21(27)25-23-13-15-6-8-17(29-2)19(10-15)31-4/h5-10,12-13H,11H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyNHXGIMIQQUHXPY-UHFFFAOYSA-N
XLogP1.71
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 6004946
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pentanamide
CID 5381106
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N'-hydroxyhexanediamide
CID 44506453
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 124557656
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 6018005
2-(3,4-dimethoxyphenyl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 7342212
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxyhexanamide
CID 25004847
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 689639
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5393475

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide (CID 5144233) is N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide is COc1ccc(C=NNC(=O)CC(=O)NN=Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide?
The InChIKey is NHXGIMIQQUHXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6/c1-28-16-7-5-14(9-18(16)30-3)12-22-24-20(26)11-21(27)25-23-13-15-6-8-17(29-2)19(10-15)31-4/h5-10,12-13H,11H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide?
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide has a molecular weight of 428.45 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 5144233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).