pentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate

C28H47NO3 — CID 91710853

IUPACpentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C28H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-32-28(31)23-19-22-27(30)29(2)25-26-20-16-15-17-21-26/h15-17,20-21H,3-14,18-19,22-25H2,1-2H3
InChIKeyWVZJGIFULZWVPM-UHFFFAOYSA-N
MW445.69 g/mol
LogP7.45
Rot. Bonds20

About pentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate

pentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate (PubChem CID 91710853) has the molecular formula C28H47NO3 and a molecular weight of 445.69 g/mol. Its IUPAC name is pentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namepentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate
PubChem CID91710853
Molecular FormulaC28H47NO3
Molecular Weight445.69 g/mol
Exact Mass445.36
IUPAC Namepentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C28H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-32-28(31)23-19-22-27(30)29(2)25-26-20-16-15-17-21-26/h15-17,20-21H,3-14,18-19,22-25H2,1-2H3
InChIKeyWVZJGIFULZWVPM-UHFFFAOYSA-N
XLogP7.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 57.45
H-Bond Donors ≤ 50
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 pentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The IUPAC name of pentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate (CID 91710853) is pentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate.
What is the SMILES notation for pentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The canonical SMILES for pentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate is CCCCCCCCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of pentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The InChIKey is WVZJGIFULZWVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-32-28(31)23-19-22-27(30)29(2)25-26-20-16-15-17-21-26/h15-17,20-21H,3-14,18-19,22-25H2,1-2H3.
What are the key properties of pentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
pentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate has a molecular weight of 445.69 g/mol, XLogP of 7.45, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 5-[benzyl(methyl)amino]-5-oxopentanoate is sourced from PubChem (CID 91710853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).