N-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide

C41H81N3O — CID 54037452

IUPACN-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)CC(CCCCCCCCCCCCCCCC)C1=NCCN1
InChIInChI=1S/C41H81N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)44-38(3)37-39(41-42-35-36-43-41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38-39H,4-37H2,1-3H3,(H,42,43)(H,44,45)
InChIKeyLJYUOYFUXNCNNB-UHFFFAOYSA-N
MW632.12 g/mol
LogP12.63
Rot. Bonds35

About N-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide

N-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide (PubChem CID 54037452) has the molecular formula C41H81N3O and a molecular weight of 632.12 g/mol. Its IUPAC name is N-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide
PubChem CID54037452
Molecular FormulaC41H81N3O
Molecular Weight632.12 g/mol
Exact Mass631.64
IUPAC NameN-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)CC(CCCCCCCCCCCCCCCC)C1=NCCN1
InChIInChI=1S/C41H81N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)44-38(3)37-39(41-42-35-36-43-41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38-39H,4-37H2,1-3H3,(H,42,43)(H,44,45)
InChIKeyLJYUOYFUXNCNNB-UHFFFAOYSA-N
XLogP12.63
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.12
LogP ≤ 512.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide?
The IUPAC name of N-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide (CID 54037452) is N-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide.
What is the SMILES notation for N-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide?
The canonical SMILES for N-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(C)CC(CCCCCCCCCCCCCCCC)C1=NCCN1.
What is the InChIKey of N-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide?
The InChIKey is LJYUOYFUXNCNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)44-38(3)37-39(41-42-35-36-43-41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38-39H,4-37H2,1-3H3,(H,42,43)(H,44,45).
What are the key properties of N-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide?
N-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide has a molecular weight of 632.12 g/mol, XLogP of 12.63, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydro-1H-imidazol-2-yl)icosan-2-yl]octadecanamide is sourced from PubChem (CID 54037452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).