2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate

C26H50N2O3 — CID 6366360

IUPAC2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate
SMILESCCCCCCCC/C=C/CCCCCCCCNCCN(CCOC(C)=O)C(C)=O
InChIInChI=1S/C26H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21-22-28(25(2)29)23-24-31-26(3)30/h11-12,27H,4-10,13-24H2,1-3H3/b12-11+
InChIKeyWBXMSJPVUUSZHF-VAWYXSNFSA-N
MW438.70 g/mol
LogP6.03
Rot. Bonds22

About 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate

2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate (PubChem CID 6366360) has the molecular formula C26H50N2O3 and a molecular weight of 438.70 g/mol. Its IUPAC name is 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate
PubChem CID6366360
Molecular FormulaC26H50N2O3
Molecular Weight438.70 g/mol
Exact Mass438.38
IUPAC Name2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate
SMILESCCCCCCCC/C=C/CCCCCCCCNCCN(CCOC(C)=O)C(C)=O
InChIInChI=1S/C26H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21-22-28(25(2)29)23-24-31-26(3)30/h11-12,27H,4-10,13-24H2,1-3H3/b12-11+
InChIKeyWBXMSJPVUUSZHF-VAWYXSNFSA-N
XLogP6.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 56.03
H-Bond Donors ≤ 51
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

Acetic acid ((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl)carbamoylmethyl ester
CID 10715387
(Z)-N-(2-morpholin-4-ylethyl)octadec-9-enamide
CID 169211001
2-((2-(Oleoylamino)ethyl)amino)ethyl oleate
CID 6432937
[(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate
CID 163050588
[(2R)-1-acetamido-3-[[(3Z,6Z,18Z,21Z)-24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosa-3,6,18,21-tetraenyl]-acetylamino]propan-2-yl] acetate
CID 163190652
(2-Acetoxyethyl) oleamide
CID 88409109
n-Oleoyl glycine ethyl ester
CID 129689688
[(2S,3R,7Z)-2-acetamidohexadeca-7,15-dien-3-yl] acetate
CID 10315030
[(2S,3R,6Z,9Z,12Z,15Z)-2-acetamidooctadeca-6,9,12,15-tetraen-3-yl] acetate
CID 21637947
2-({2-[(Octadec-9-enoyl)amino]ethyl}amino)ethyl octadec-9-enoate
CID 3019086
2-((Acetyl)(2-((9Z,12Z)-octadeca-9,12-dienoylamino)ethyl)amino)ethyl acetate
CID 20836295
2-(N-(2-((Z)-Octadec-9-enylamino)ethyl)acetamido)ethyl acetate
CID 20836296

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate?
The IUPAC name of 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate (CID 6366360) is 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate.
What is the SMILES notation for 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate?
The canonical SMILES for 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate is CCCCCCCC/C=C/CCCCCCCCNCCN(CCOC(C)=O)C(C)=O.
What is the InChIKey of 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate?
The InChIKey is WBXMSJPVUUSZHF-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21-22-28(25(2)29)23-24-31-26(3)30/h11-12,27H,4-10,13-24H2,1-3H3/b12-11+.
What are the key properties of 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate?
2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate has a molecular weight of 438.70 g/mol, XLogP of 6.03, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate is sourced from PubChem (CID 6366360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).