N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide

C25H28N4O6 — CID 4198413

IUPACN,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide
SMILESCC(=NNC(=O)CCCCCC(=O)NN=C(C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H28N4O6/c1-16(18-8-10-20-22(12-18)34-14-32-20)26-28-24(30)6-4-3-5-7-25(31)29-27-17(2)19-9-11-21-23(13-19)35-15-33-21/h8-13H,3-7,14-15H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyVMEMKYYJJHGRBF-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.48
Rot. Bonds10

About N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide

N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide (PubChem CID 4198413) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide.

Molecular Properties

Compound NameN,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide
PubChem CID4198413
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC NameN,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide
SMILESCC(=NNC(=O)CCCCCC(=O)NN=C(C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H28N4O6/c1-16(18-8-10-20-22(12-18)34-14-32-20)26-28-24(30)6-4-3-5-7-25(31)29-27-17(2)19-9-11-21-23(13-19)35-15-33-21/h8-13H,3-7,14-15H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyVMEMKYYJJHGRBF-UHFFFAOYSA-N
XLogP3.48
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.48
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-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide
CID 3355735
N'-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxamide
CID 6085946
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
CID 126050691
N,N'-bis[(Z)-1-naphthalen-2-ylethylideneamino]nonanediamide
CID 92652613
N,N'-bis(1-naphthalen-2-ylethylideneamino)octanediamide
CID 4172674
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
N,N'-bis[1-(3,4-dichlorophenyl)ethylideneamino]octanediamide
CID 3439287
2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide
CID 126150748
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(3-methylphenoxy)acetamide
CID 4657371
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide
CID 3420877

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide?
The IUPAC name of N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide (CID 4198413) is N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide.
What is the SMILES notation for N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide?
The canonical SMILES for N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide is CC(=NNC(=O)CCCCCC(=O)NN=C(C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide?
The InChIKey is VMEMKYYJJHGRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-16(18-8-10-20-22(12-18)34-14-32-20)26-28-24(30)6-4-3-5-7-25(31)29-27-17(2)19-9-11-21-23(13-19)35-15-33-21/h8-13H,3-7,14-15H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide?
N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide has a molecular weight of 480.52 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide is sourced from PubChem (CID 4198413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).