(5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide

C28H45N3O — CID 44586602

IUPAC(5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide
SMILESCCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CN=C(c2ccccc2)N1
InChIInChI=1S/C28H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-28(32)26-24-30-27(31-26)25-21-18-17-19-22-25/h10-11,17-19,21-22,26H,2-9,12-16,20,23-24H2,1H3,(H,29,32)(H,30,31)/b11-10+/t26-/m0/s1
InChIKeyOEFPTESIGUTVTI-BKRCECSGSA-N
MW439.69 g/mol
LogP6.56
Rot. Bonds18

About (5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide

(5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide (PubChem CID 44586602) has the molecular formula C28H45N3O and a molecular weight of 439.69 g/mol. Its IUPAC name is (5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide
PubChem CID44586602
Molecular FormulaC28H45N3O
Molecular Weight439.69 g/mol
Exact Mass439.36
IUPAC Name(5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide
SMILESCCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CN=C(c2ccccc2)N1
InChIInChI=1S/C28H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-28(32)26-24-30-27(31-26)25-21-18-17-19-22-25/h10-11,17-19,21-22,26H,2-9,12-16,20,23-24H2,1H3,(H,29,32)(H,30,31)/b11-10+/t26-/m0/s1
InChIKeyOEFPTESIGUTVTI-BKRCECSGSA-N
XLogP6.56
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 56.56
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'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide?
The IUPAC name of (5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide (CID 44586602) is (5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide?
The canonical SMILES for (5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide is CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CN=C(c2ccccc2)N1.
What is the InChIKey of (5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide?
The InChIKey is OEFPTESIGUTVTI-BKRCECSGSA-N. The full InChI is InChI=1S/C28H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-28(32)26-24-30-27(31-26)25-21-18-17-19-22-25/h10-11,17-19,21-22,26H,2-9,12-16,20,23-24H2,1H3,(H,29,32)(H,30,31)/b11-10+/t26-/m0/s1.
What are the key properties of (5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide?
(5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide has a molecular weight of 439.69 g/mol, XLogP of 6.56, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(E)-octadec-8-enyl]-2-phenyl-4,5-dihydro-1H-imidazole-5-carboxamide is sourced from PubChem (CID 44586602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).