(9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide

C23H39N3O — CID 171117223

IUPAC(9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C23H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25-19-18-22-20-24-21-26-22/h6-7,9-10,20-21H,2-5,8,11-19H2,1H3,(H,24,26)(H,25,27)/b7-6+,10-9+
InChIKeyARMBHOAGOAAYET-AVQMFFATSA-N
MW373.59 g/mol
LogP5.88
Rot. Bonds17

About (9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide

(9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide (PubChem CID 171117223) has the molecular formula C23H39N3O and a molecular weight of 373.59 g/mol. Its IUPAC name is (9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide
PubChem CID171117223
Molecular FormulaC23H39N3O
Molecular Weight373.59 g/mol
Exact Mass373.31
IUPAC Name(9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C23H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25-19-18-22-20-24-21-26-22/h6-7,9-10,20-21H,2-5,8,11-19H2,1H3,(H,24,26)(H,25,27)/b7-6+,10-9+
InChIKeyARMBHOAGOAAYET-AVQMFFATSA-N
XLogP5.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.59
LogP ≤ 55.88
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

(Z)-N-[2-(1H-imidazol-5-yl)ethyl]icos-11-enamide
CID 171117231
(Z)-N-[2-(1H-imidazol-5-yl)ethyl]tetradec-9-enamide
CID 171117216
N-[2-(1H-imidazol-5-yl)ethyl]heptanamide
CID 14712098
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
(5Z,8Z,11Z,14Z,17Z)-N-[2-(1H-imidazol-5-yl)ethyl]icosa-5,8,11,14,17-pentaenamide
CID 171117235
(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide
CID 70937582
6-amino-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide
CID 19065170
(2S)-3-(1H-imidazol-5-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 171776534
N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761
5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]pentanamide
CID 107910201
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116841
3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 58105703

Frequently Asked Questions

What is the IUPAC name of (9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide?
The IUPAC name of (9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide (CID 171117223) is (9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide.
What is the SMILES notation for (9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide?
The canonical SMILES for (9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide is CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCc1cnc[nH]1.
What is the InChIKey of (9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide?
The InChIKey is ARMBHOAGOAAYET-AVQMFFATSA-N. The full InChI is InChI=1S/C23H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25-19-18-22-20-24-21-26-22/h6-7,9-10,20-21H,2-5,8,11-19H2,1H3,(H,24,26)(H,25,27)/b7-6+,10-9+.
What are the key properties of (9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide?
(9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide has a molecular weight of 373.59 g/mol, XLogP of 5.88, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide is sourced from PubChem (CID 171117223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).