N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide

C21H29N3O2 — CID 3317307

IUPACN-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide
SMILESCC(C)=CCCC(C)=CC=NNC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C21H29N3O2/c1-17(2)8-7-9-18(3)14-15-23-24-21(26)13-12-20(25)22-16-19-10-5-4-6-11-19/h4-6,8,10-11,14-15H,7,9,12-13,16H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyZIHNTVUVNKLWNC-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.88
Rot. Bonds10

About N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide

N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide (PubChem CID 3317307) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide.

Molecular Properties

Compound NameN-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide
PubChem CID3317307
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide
SMILESCC(C)=CCCC(C)=CC=NNC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C21H29N3O2/c1-17(2)8-7-9-18(3)14-15-23-24-21(26)13-12-20(25)22-16-19-10-5-4-6-11-19/h4-6,8,10-11,14-15H,7,9,12-13,16H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyZIHNTVUVNKLWNC-UHFFFAOYSA-N
XLogP3.88
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N'-(2-methylpropylideneamino)butanediamide
CID 4924753
N-(3,7-dimethylocta-2,6-dienylideneamino)-2-hydroxybenzamide
CID 2827312
N-(3,7-dimethylocta-2,6-dienylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 3098185
N-benzyl-N'-[(E)-benzylideneamino]hexanediamide
CID 56689025
N-benzyl-N'-[(3-methylphenyl)methylideneamino]butanediamide
CID 3285949
N-(3,7-dimethylocta-2,6-dienylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 3956222
N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 3813231
(2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide
CID 70585507
N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide
CID 535330
N-benzyl-N'-[1-(furan-2-yl)ethylideneamino]butanediamide
CID 3424450
N-benzyl-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3422533
N-benzyl-N'-[1-(4-chlorophenyl)ethylideneamino]butanediamide
CID 3144325

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide?
The IUPAC name of N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide (CID 3317307) is N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide.
What is the SMILES notation for N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide?
The canonical SMILES for N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide is CC(C)=CCCC(C)=CC=NNC(=O)CCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide?
The InChIKey is ZIHNTVUVNKLWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-17(2)8-7-9-18(3)14-15-23-24-21(26)13-12-20(25)22-16-19-10-5-4-6-11-19/h4-6,8,10-11,14-15H,7,9,12-13,16H2,1-3H3,(H,22,25)(H,24,26).
What are the key properties of N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide?
N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide has a molecular weight of 355.48 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide is sourced from PubChem (CID 3317307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).