(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide

C44H69N3O3 — CID 67093867

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCN(CC)CCNC(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C44H69N3O3/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-42(48)45-33-28-35-47(8-2)36-34-46-43(49)44(5,6)32-27-37-50-41-38-39(3)30-31-40(41)4/h9-10,12-13,15-16,18-19,21-22,24-25,30-31,38H,7-8,11,14,17,20,23,26-29,32-37H2,1-6H3,(H,45,48)(H,46,49)/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-
InChIKeySEUISBMASWUFNT-SDEDJGNESA-N
MW688.05 g/mol
LogP9.91
Rot. Bonds28

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 67093867) has the molecular formula C44H69N3O3 and a molecular weight of 688.05 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID67093867
Molecular FormulaC44H69N3O3
Molecular Weight688.05 g/mol
Exact Mass687.53
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCN(CC)CCNC(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C44H69N3O3/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-42(48)45-33-28-35-47(8-2)36-34-46-43(49)44(5,6)32-27-37-50-41-38-39(3)30-31-40(41)4/h9-10,12-13,15-16,18-19,21-22,24-25,30-31,38H,7-8,11,14,17,20,23,26-29,32-37H2,1-6H3,(H,45,48)(H,46,49)/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-
InChIKeySEUISBMASWUFNT-SDEDJGNESA-N
XLogP9.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.05
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783817
methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate
CID 67093709
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
5-(2,5-dimethylphenoxy)-N'-hexanoyl-2,2-dimethylpentanehydrazide
CID 54784103
N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784218
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
3-(2,5-dimethylphenoxy)-N-(5-hydroxypentyl)propanamide
CID 107318602
5-(2,5-dimethylphenoxy)-N-(furan-2-ylmethyl)-2,2-dimethylpentanamide
CID 54783499
3-(2,5-dimethylphenoxy)-N-propylpropanamide
CID 60637796
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide
CID 54783992

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide (CID 67093867) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCN(CC)CCNC(=O)C(C)(C)CCCOc1cc(C)ccc1C.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is SEUISBMASWUFNT-SDEDJGNESA-N. The full InChI is InChI=1S/C44H69N3O3/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-42(48)45-33-28-35-47(8-2)36-34-46-43(49)44(5,6)32-27-37-50-41-38-39(3)30-31-40(41)4/h9-10,12-13,15-16,18-19,21-22,24-25,30-31,38H,7-8,11,14,17,20,23,26-29,32-37H2,1-6H3,(H,45,48)(H,46,49)/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 688.05 g/mol, XLogP of 9.91, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]ethyl-ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 67093867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).