N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide

C26H43NO2 — CID 54753593

IUPACN-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide
SMILESCCCCCCCCCCCCC/C=C/C[C@@H](CO)NC(=O)Cc1ccccc1
InChIInChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(23-28)27-26(29)22-24-19-16-15-17-20-24/h14-20,25,28H,2-13,21-23H2,1H3,(H,27,29)/b18-14+/t25-/m0/s1
InChIKeyUMXMHOQEWPSCGU-YNSXNBMNSA-N
MW401.64 g/mol
LogP6.35
Rot. Bonds18

About N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide

N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide (PubChem CID 54753593) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide
PubChem CID54753593
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC NameN-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide
SMILESCCCCCCCCCCCCC/C=C/C[C@@H](CO)NC(=O)Cc1ccccc1
InChIInChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(23-28)27-26(29)22-24-19-16-15-17-20-24/h14-20,25,28H,2-13,21-23H2,1H3,(H,27,29)/b18-14+/t25-/m0/s1
InChIKeyUMXMHOQEWPSCGU-YNSXNBMNSA-N
XLogP6.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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CID 102673841
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N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
N-(1,3-diphenylpropan-2-yl)icos-7-en-2-ynamide
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ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate
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CID 91503776
N-(1-hydroxyhexan-2-yl)icos-11-enamide
CID 173265163
N-benzyldocos-13-enamide;hydrochloride
CID 173286408
(E)-N-benzylhexadec-4-enamide
CID 175178729
octadec-9-enoic acid;phenylmethanol
CID 67916229
[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
CID 91053074
benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium
CID 88813231

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide?
The IUPAC name of N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide (CID 54753593) is N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide is CCCCCCCCCCCCC/C=C/C[C@@H](CO)NC(=O)Cc1ccccc1.
What is the InChIKey of N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide?
The InChIKey is UMXMHOQEWPSCGU-YNSXNBMNSA-N. The full InChI is InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(23-28)27-26(29)22-24-19-16-15-17-20-24/h14-20,25,28H,2-13,21-23H2,1H3,(H,27,29)/b18-14+/t25-/m0/s1.
What are the key properties of N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide?
N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide has a molecular weight of 401.64 g/mol, XLogP of 6.35, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide is sourced from PubChem (CID 54753593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).