pentadecyl 2-[hexanoyl(methyl)amino]acetate

C24H47NO3 — CID 91692238

IUPACpentadecyl 2-[hexanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)CCCCC
InChIInChI=1S/C24H47NO3/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-21-28-24(27)22-25(3)23(26)20-18-7-5-2/h4-22H2,1-3H3
InChIKeyIDKKLVGFWMTZRR-UHFFFAOYSA-N
MW397.64 g/mol
LogP6.66
Rot. Bonds20

About pentadecyl 2-[hexanoyl(methyl)amino]acetate

pentadecyl 2-[hexanoyl(methyl)amino]acetate (PubChem CID 91692238) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is pentadecyl 2-[hexanoyl(methyl)amino]acetate.

Molecular Properties

Compound Namepentadecyl 2-[hexanoyl(methyl)amino]acetate
PubChem CID91692238
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Namepentadecyl 2-[hexanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)CCCCC
InChIInChI=1S/C24H47NO3/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-21-28-24(27)22-25(3)23(26)20-18-7-5-2/h4-22H2,1-3H3
InChIKeyIDKKLVGFWMTZRR-UHFFFAOYSA-N
XLogP6.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 56.66
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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Related Compounds

octadecyl 2-[methyl(tetradecanoyl)amino]acetate
CID 141251537
octyl 2-[ethoxycarbonyl(methyl)amino]acetate
CID 91709596
dodecyl 2-[[2-[methoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
CID 6421879
octadecyl 2-[methoxycarbonyl(methyl)amino]acetate
CID 91703023
2-[dodecanoyl(methyl)amino]ethyl dodecanoate
CID 87794388
heptyl 2-[[2-[2-methoxyethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
CID 91719245
hexyl 2-[[2-[2-methoxyethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
CID 91719271
heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate
CID 159028224
dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
CID 101425995
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401

Frequently Asked Questions

What is the IUPAC name of pentadecyl 2-[hexanoyl(methyl)amino]acetate?
The IUPAC name of pentadecyl 2-[hexanoyl(methyl)amino]acetate (CID 91692238) is pentadecyl 2-[hexanoyl(methyl)amino]acetate.
What is the SMILES notation for pentadecyl 2-[hexanoyl(methyl)amino]acetate?
The canonical SMILES for pentadecyl 2-[hexanoyl(methyl)amino]acetate is CCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)CCCCC.
What is the InChIKey of pentadecyl 2-[hexanoyl(methyl)amino]acetate?
The InChIKey is IDKKLVGFWMTZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO3/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-21-28-24(27)22-25(3)23(26)20-18-7-5-2/h4-22H2,1-3H3.
What are the key properties of pentadecyl 2-[hexanoyl(methyl)amino]acetate?
pentadecyl 2-[hexanoyl(methyl)amino]acetate has a molecular weight of 397.64 g/mol, XLogP of 6.66, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-[hexanoyl(methyl)amino]acetate is sourced from PubChem (CID 91692238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).