methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate

C29H51NO3 — CID 162753396

IUPACmethyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate
SMILESCCCCCCCCCCCCCCCC(OC)N(c1c(C)cccc1C)C(C)C(=O)OC
InChIInChI=1S/C29H51NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(32-5)30(26(4)29(31)33-6)28-24(2)21-20-22-25(28)3/h20-22,26-27H,7-19,23H2,1-6H3
InChIKeyGVDDHAMZQCYEPY-UHFFFAOYSA-N
MW461.73 g/mol
LogP8.13
Rot. Bonds19

About methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate

methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate (PubChem CID 162753396) has the molecular formula C29H51NO3 and a molecular weight of 461.73 g/mol. Its IUPAC name is methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate
PubChem CID162753396
Molecular FormulaC29H51NO3
Molecular Weight461.73 g/mol
Exact Mass461.39
IUPAC Namemethyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate
SMILESCCCCCCCCCCCCCCCC(OC)N(c1c(C)cccc1C)C(C)C(=O)OC
InChIInChI=1S/C29H51NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(32-5)30(26(4)29(31)33-6)28-24(2)21-20-22-25(28)3/h20-22,26-27H,7-19,23H2,1-6H3
InChIKeyGVDDHAMZQCYEPY-UHFFFAOYSA-N
XLogP8.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.73
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate?
The IUPAC name of methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate (CID 162753396) is methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate.
What is the SMILES notation for methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate?
The canonical SMILES for methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate is CCCCCCCCCCCCCCCC(OC)N(c1c(C)cccc1C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate?
The InChIKey is GVDDHAMZQCYEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(32-5)30(26(4)29(31)33-6)28-24(2)21-20-22-25(28)3/h20-22,26-27H,7-19,23H2,1-6H3.
What are the key properties of methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate?
methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate has a molecular weight of 461.73 g/mol, XLogP of 8.13, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate is sourced from PubChem (CID 162753396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).