N-[(4-bromo-N-methylanilino)methyl]octadecanamide

C26H45BrN2O — CID 102589479

IUPACN-[(4-bromo-N-methylanilino)methyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCN(C)c1ccc(Br)cc1
InChIInChI=1S/C26H45BrN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(30)28-23-29(2)25-21-19-24(27)20-22-25/h19-22H,3-18,23H2,1-2H3,(H,28,30)
InChIKeyXABVVZOKULFNJN-UHFFFAOYSA-N
MW481.56 g/mol
LogP8.22
Rot. Bonds19

About N-[(4-bromo-N-methylanilino)methyl]octadecanamide

N-[(4-bromo-N-methylanilino)methyl]octadecanamide (PubChem CID 102589479) has the molecular formula C26H45BrN2O and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[(4-bromo-N-methylanilino)methyl]octadecanamide.

Molecular Properties

Compound NameN-[(4-bromo-N-methylanilino)methyl]octadecanamide
PubChem CID102589479
Molecular FormulaC26H45BrN2O
Molecular Weight481.56 g/mol
Exact Mass480.27
IUPAC NameN-[(4-bromo-N-methylanilino)methyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCN(C)c1ccc(Br)cc1
InChIInChI=1S/C26H45BrN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(30)28-23-29(2)25-21-19-24(27)20-22-25/h19-22H,3-18,23H2,1-2H3,(H,28,30)
InChIKeyXABVVZOKULFNJN-UHFFFAOYSA-N
XLogP8.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-N-methylanilino)methyl]octadecanamide?
The IUPAC name of N-[(4-bromo-N-methylanilino)methyl]octadecanamide (CID 102589479) is N-[(4-bromo-N-methylanilino)methyl]octadecanamide.
What is the SMILES notation for N-[(4-bromo-N-methylanilino)methyl]octadecanamide?
The canonical SMILES for N-[(4-bromo-N-methylanilino)methyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NCN(C)c1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromo-N-methylanilino)methyl]octadecanamide?
The InChIKey is XABVVZOKULFNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45BrN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(30)28-23-29(2)25-21-19-24(27)20-22-25/h19-22H,3-18,23H2,1-2H3,(H,28,30).
What are the key properties of N-[(4-bromo-N-methylanilino)methyl]octadecanamide?
N-[(4-bromo-N-methylanilino)methyl]octadecanamide has a molecular weight of 481.56 g/mol, XLogP of 8.22, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-N-methylanilino)methyl]octadecanamide is sourced from PubChem (CID 102589479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).