ethyl 2-[4-(hexadecylamino)phenyl]butanoate

C28H49NO2 — CID 20525859

IUPACethyl 2-[4-(hexadecylamino)phenyl]butanoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(CC)C(=O)OCC)cc1
InChIInChI=1S/C28H49NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-26-22-20-25(21-23-26)27(5-2)28(30)31-6-3/h20-23,27,29H,4-19,24H2,1-3H3
InChIKeyPVYJYOVBWXCCQT-UHFFFAOYSA-N
MW431.71 g/mol
LogP8.64
Rot. Bonds20

About ethyl 2-[4-(hexadecylamino)phenyl]butanoate

ethyl 2-[4-(hexadecylamino)phenyl]butanoate (PubChem CID 20525859) has the molecular formula C28H49NO2 and a molecular weight of 431.71 g/mol. Its IUPAC name is ethyl 2-[4-(hexadecylamino)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-(hexadecylamino)phenyl]butanoate
PubChem CID20525859
Molecular FormulaC28H49NO2
Molecular Weight431.71 g/mol
Exact Mass431.38
IUPAC Nameethyl 2-[4-(hexadecylamino)phenyl]butanoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(CC)C(=O)OCC)cc1
InChIInChI=1S/C28H49NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-26-22-20-25(21-23-26)27(5-2)28(30)31-6-3/h20-23,27,29H,4-19,24H2,1-3H3
InChIKeyPVYJYOVBWXCCQT-UHFFFAOYSA-N
XLogP8.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 58.64
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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Related Compounds

2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate
CID 160769288
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
CID 59036087
ethyl 2-(4-butan-2-ylphenyl)butanoate
CID 10490801
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
4-methyl-N-octylaniline
CID 11816856
diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate
CID 21318891
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(hexadecylamino)phenyl]butanoate?
The IUPAC name of ethyl 2-[4-(hexadecylamino)phenyl]butanoate (CID 20525859) is ethyl 2-[4-(hexadecylamino)phenyl]butanoate.
What is the SMILES notation for ethyl 2-[4-(hexadecylamino)phenyl]butanoate?
The canonical SMILES for ethyl 2-[4-(hexadecylamino)phenyl]butanoate is CCCCCCCCCCCCCCCCNc1ccc(C(CC)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-(hexadecylamino)phenyl]butanoate?
The InChIKey is PVYJYOVBWXCCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-26-22-20-25(21-23-26)27(5-2)28(30)31-6-3/h20-23,27,29H,4-19,24H2,1-3H3.
What are the key properties of ethyl 2-[4-(hexadecylamino)phenyl]butanoate?
ethyl 2-[4-(hexadecylamino)phenyl]butanoate has a molecular weight of 431.71 g/mol, XLogP of 8.64, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(hexadecylamino)phenyl]butanoate is sourced from PubChem (CID 20525859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).