diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate

C31H51NO5 — CID 21318891

IUPACdiethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate
SMILESCCCCCCCCCCCCCCCNc1ccc(C(=O)C(CCC(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C31H51NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-25-32-27-21-19-26(20-22-27)30(34)28(31(35)37-6-3)23-24-29(33)36-5-2/h19-22,28,32H,4-18,23-25H2,1-3H3
InChIKeyFRSSAAYEFDIYBT-UHFFFAOYSA-N
MW517.75 g/mol
LogP7.89
Rot. Bonds23

About diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate

diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate (PubChem CID 21318891) has the molecular formula C31H51NO5 and a molecular weight of 517.75 g/mol. Its IUPAC name is diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate
PubChem CID21318891
Molecular FormulaC31H51NO5
Molecular Weight517.75 g/mol
Exact Mass517.38
IUPAC Namediethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate
SMILESCCCCCCCCCCCCCCCNc1ccc(C(=O)C(CCC(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C31H51NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-25-32-27-21-19-26(20-22-27)30(34)28(31(35)37-6-3)23-24-29(33)36-5-2/h19-22,28,32H,4-18,23-25H2,1-3H3
InChIKeyFRSSAAYEFDIYBT-UHFFFAOYSA-N
XLogP7.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.75
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
2-[4-(hexadecylamino)benzoyl]propanedioic acid
CID 21318755
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione
CID 21318895
ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
ethyl 2-[4-(hexadecylamino)phenyl]butanoate
CID 20525859
ethyl 6-(4-formylanilino)hexanoate
CID 22448233
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate
CID 21163264

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate?
The IUPAC name of diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate (CID 21318891) is diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate.
What is the SMILES notation for diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate?
The canonical SMILES for diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate is CCCCCCCCCCCCCCCNc1ccc(C(=O)C(CCC(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate?
The InChIKey is FRSSAAYEFDIYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-25-32-27-21-19-26(20-22-27)30(34)28(31(35)37-6-3)23-24-29(33)36-5-2/h19-22,28,32H,4-18,23-25H2,1-3H3.
What are the key properties of diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate?
diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate has a molecular weight of 517.75 g/mol, XLogP of 7.89, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate is sourced from PubChem (CID 21318891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).