ethyl 3-[4-(hexadecylamino)phenyl]propanoate

C27H47NO2 — CID 20525757

IUPACethyl 3-[4-(hexadecylamino)phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(CCC(=O)OCC)cc1
InChIInChI=1S/C27H47NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24-28-26-21-18-25(19-22-26)20-23-27(29)30-4-2/h18-19,21-22,28H,3-17,20,23-24H2,1-2H3
InChIKeyKAWCMCNREHZCRY-UHFFFAOYSA-N
MW417.68 g/mol
LogP8.08
Rot. Bonds20

About ethyl 3-[4-(hexadecylamino)phenyl]propanoate

ethyl 3-[4-(hexadecylamino)phenyl]propanoate (PubChem CID 20525757) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is ethyl 3-[4-(hexadecylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(hexadecylamino)phenyl]propanoate
PubChem CID20525757
Molecular FormulaC27H47NO2
Molecular Weight417.68 g/mol
Exact Mass417.36
IUPAC Nameethyl 3-[4-(hexadecylamino)phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(CCC(=O)OCC)cc1
InChIInChI=1S/C27H47NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24-28-26-21-18-25(19-22-26)20-23-27(29)30-4-2/h18-19,21-22,28H,3-17,20,23-24H2,1-2H3
InChIKeyKAWCMCNREHZCRY-UHFFFAOYSA-N
XLogP8.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 58.08
H-Bond Donors ≤ 51
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 ethyl 3-[4-(hexadecylamino)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(hexadecylamino)phenyl]propanoate (CID 20525757) is ethyl 3-[4-(hexadecylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(hexadecylamino)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(hexadecylamino)phenyl]propanoate is CCCCCCCCCCCCCCCCNc1ccc(CCC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[4-(hexadecylamino)phenyl]propanoate?
The InChIKey is KAWCMCNREHZCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24-28-26-21-18-25(19-22-26)20-23-27(29)30-4-2/h18-19,21-22,28H,3-17,20,23-24H2,1-2H3.
What are the key properties of ethyl 3-[4-(hexadecylamino)phenyl]propanoate?
ethyl 3-[4-(hexadecylamino)phenyl]propanoate has a molecular weight of 417.68 g/mol, XLogP of 8.08, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(hexadecylamino)phenyl]propanoate is sourced from PubChem (CID 20525757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).