N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide

C54H100N2O2 — CID 101291084

IUPACN-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)NCc1ccccc1CNC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H100N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-53(57)55-49-51-45-43-44-46-52(51)50-56-54(58)48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-46H,3-42,47-50H2,1-2H3,(H,55,57)(H,56,58)
InChIKeyLRPBWIGXNJFTDI-UHFFFAOYSA-N
MW809.41 g/mol
LogP17.34
Rot. Bonds46

About N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide

N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide (PubChem CID 101291084) has the molecular formula C54H100N2O2 and a molecular weight of 809.41 g/mol. Its IUPAC name is N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide.

Molecular Properties

Compound NameN-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide
PubChem CID101291084
Molecular FormulaC54H100N2O2
Molecular Weight809.41 g/mol
Exact Mass808.78
IUPAC NameN-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)NCc1ccccc1CNC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H100N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-53(57)55-49-51-45-43-44-46-52(51)50-56-54(58)48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-46H,3-42,47-50H2,1-2H3,(H,55,57)(H,56,58)
InChIKeyLRPBWIGXNJFTDI-UHFFFAOYSA-N
XLogP17.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.41
LogP ≤ 517.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxyphenyl)methyl]octadecanamide
CID 154122787
N-[(2-chlorophenyl)methyl]tetradecanamide
CID 54789460
N-[(2-fluorophenyl)methyl]hexanamide
CID 17068300
N-benzylundecanamide
CID 5078198
N-[[2-(aminomethyl)phenyl]methyl]-6-hydroxyoctadecanamide
CID 101321543
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
N-[(2-thiophen-3-ylphenyl)methyl]undecanamide
CID 90596958
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]octanamide
CID 56517889
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
N-[(2,4,5-trimethylphenyl)methyl]tetradecanamide
CID 4525427
6-(2-heptylphenyl)-N-(2-hydroxyethyl)hexanamide
CID 101051335
N-[(5-amino-2-hydroxyphenyl)methyl]octanamide
CID 43548602

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide?
The IUPAC name of N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide (CID 101291084) is N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide.
What is the SMILES notation for N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide?
The canonical SMILES for N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide is CCCCCCCCCCCCCCCCCCCCCCC(=O)NCc1ccccc1CNC(=O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide?
The InChIKey is LRPBWIGXNJFTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H100N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-53(57)55-49-51-45-43-44-46-52(51)50-56-54(58)48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-46H,3-42,47-50H2,1-2H3,(H,55,57)(H,56,58).
What are the key properties of N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide?
N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide has a molecular weight of 809.41 g/mol, XLogP of 17.34, 46 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide is sourced from PubChem (CID 101291084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).