tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate

C26H43NO4 — CID 91715527

IUPACtridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1ccccc1OC
InChIInChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-15-21-31-26(29)20-16-19-25(28)27-22-23-17-13-14-18-24(23)30-2/h13-14,17-18H,3-12,15-16,19-22H2,1-2H3,(H,27,28)
InChIKeyVWTASEJZXXBOPZ-UHFFFAOYSA-N
MW433.63 g/mol
LogP6.34
Rot. Bonds19

About tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate

tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate (PubChem CID 91715527) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate
PubChem CID91715527
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Nametridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1ccccc1OC
InChIInChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-15-21-31-26(29)20-16-19-25(28)27-22-23-17-13-14-18-24(23)30-2/h13-14,17-18H,3-12,15-16,19-22H2,1-2H3,(H,27,28)
InChIKeyVWTASEJZXXBOPZ-UHFFFAOYSA-N
XLogP6.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.63
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717
3-[(2-methoxyphenyl)methylamino]propyl butanoate
CID 82533093
3-[butyl(methyl)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 109021987
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide
CID 101291084
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
N-[(2-methoxyphenyl)methyl]-3-phenoxypropanamide
CID 26734453
1-hexyl-3-[(2-methoxyphenyl)methyl]urea
CID 30694177
N-heptyl-2-(2-methoxyphenyl)acetamide
CID 3375995
N-[(2-hydroxyphenyl)methyl]octadecanamide
CID 154122787

Frequently Asked Questions

What is the IUPAC name of tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate?
The IUPAC name of tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate (CID 91715527) is tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate.
What is the SMILES notation for tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate?
The canonical SMILES for tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate is CCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1ccccc1OC.
What is the InChIKey of tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate?
The InChIKey is VWTASEJZXXBOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-15-21-31-26(29)20-16-19-25(28)27-22-23-17-13-14-18-24(23)30-2/h13-14,17-18H,3-12,15-16,19-22H2,1-2H3,(H,27,28).
What are the key properties of tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate?
tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate has a molecular weight of 433.63 g/mol, XLogP of 6.34, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate is sourced from PubChem (CID 91715527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).