N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C30H46N2O3 — CID 76769341

IUPACN-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC=CC(=O)NCCOCCNC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C30H46N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)32-26-28-35-27-25-31-29(33)23-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,23H,3,7,10,13,16,19,22,24-28H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyIZSPMSZLKQGGRH-UHFFFAOYSA-N
MW482.71 g/mol
LogP6.29
Rot. Bonds21

About N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide

N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 76769341) has the molecular formula C30H46N2O3 and a molecular weight of 482.71 g/mol. Its IUPAC name is N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound NameN-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID76769341
Molecular FormulaC30H46N2O3
Molecular Weight482.71 g/mol
Exact Mass482.35
IUPAC NameN-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC=CC(=O)NCCOCCNC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C30H46N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)32-26-28-35-27-25-31-29(33)23-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,23H,3,7,10,13,16,19,22,24-28H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyIZSPMSZLKQGGRH-UHFFFAOYSA-N
XLogP6.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Icosa-5,8,11,14-tetraenoic acid (2-methoxy-ethyl)-amide (0609)
CID 44313787
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-methoxyethyl)docosa-4,7,10,13,16,19-hexaenamide
CID 90071169
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-morpholin-4-ylethyl)docosa-4,7,10,13,16,19-hexaenamide
CID 72193569
methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-4-oxobut-2-enoate
CID 53340059
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374183
N-(2-methoxyethyl)icosa-5,8,11,14-tetraenamide
CID 53846610
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 58348952
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 58348971
(Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]hex-3-enamide
CID 58348975
(E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide
CID 59035240
N-[2-(methylaminomethoxy)ethyl]hex-4-enamide
CID 60072520
(11E)-1,4-dioxa-7,16-diazacyclooctadec-11-ene-8,15-dione
CID 70826442

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 76769341) is N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide is CC=CC(=O)NCCOCCNC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC.
What is the InChIKey of N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is IZSPMSZLKQGGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)32-26-28-35-27-25-31-29(33)23-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,23H,3,7,10,13,16,19,22,24-28H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 482.71 g/mol, XLogP of 6.29, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 76769341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).