(E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide

C22H41N3O3 — CID 101285699

IUPAC(E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
SMILESCCCC/C=C/CC(=O)NCCN(CCO)CCNC(=O)C/C=C/CCCC
InChIInChI=1S/C22H41N3O3/c1-3-5-7-9-11-13-21(27)23-15-17-25(19-20-26)18-16-24-22(28)14-12-10-8-6-4-2/h9-12,26H,3-8,13-20H2,1-2H3,(H,23,27)(H,24,28)/b11-9+,12-10+
InChIKeyXIWHLNOAUBUMMG-WGDLNXRISA-N
MW395.59 g/mol
LogP2.79
Rot. Bonds18

About (E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide

(E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide (PubChem CID 101285699) has the molecular formula C22H41N3O3 and a molecular weight of 395.59 g/mol. Its IUPAC name is (E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
PubChem CID101285699
Molecular FormulaC22H41N3O3
Molecular Weight395.59 g/mol
Exact Mass395.31
IUPAC Name(E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
SMILESCCCC/C=C/CC(=O)NCCN(CCO)CCNC(=O)C/C=C/CCCC
InChIInChI=1S/C22H41N3O3/c1-3-5-7-9-11-13-21(27)23-15-17-25(19-20-26)18-16-24-22(28)14-12-10-8-6-4-2/h9-12,26H,3-8,13-20H2,1-2H3,(H,23,27)(H,24,28)/b11-9+,12-10+
InChIKeyXIWHLNOAUBUMMG-WGDLNXRISA-N
XLogP2.79
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
CID 101285722
(E)-N-[2-[9-hydroxynonyl(methyl)amino]ethyl]oct-3-enamide
CID 101274843
(E)-N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]octadec-9-enamide
CID 6437128
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
CID 102116577
(E)-N-[2-[2-hydroxyethyl(octyl)amino]ethyl]oct-4-enamide
CID 102117853
N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
CID 85077312
(E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide
CID 101285730
sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate
CID 57356269
(E)-N-[2-[3-hydroxypropyl-[1-[[(E)-oct-3-enoyl]amino]propan-2-yl]amino]propyl]oct-3-enamide
CID 101285811
(E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide
CID 102117758
(E)-N-[2-(dimethylamino)ethyl]non-4-enamide
CID 102117820
(2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid
CID 98048676

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide?
The IUPAC name of (E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide (CID 101285699) is (E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide.
What is the SMILES notation for (E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide?
The canonical SMILES for (E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide is CCCC/C=C/CC(=O)NCCN(CCO)CCNC(=O)C/C=C/CCCC.
What is the InChIKey of (E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide?
The InChIKey is XIWHLNOAUBUMMG-WGDLNXRISA-N. The full InChI is InChI=1S/C22H41N3O3/c1-3-5-7-9-11-13-21(27)23-15-17-25(19-20-26)18-16-24-22(28)14-12-10-8-6-4-2/h9-12,26H,3-8,13-20H2,1-2H3,(H,23,27)(H,24,28)/b11-9+,12-10+.
What are the key properties of (E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide?
(E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide has a molecular weight of 395.59 g/mol, XLogP of 2.79, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide is sourced from PubChem (CID 101285699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).