diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate

C30H49NO5 — CID 21318805

IUPACdiethyl 2-[4-(hexadecylamino)benzoyl]propanedioate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)C(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C30H49NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-26-22-20-25(21-23-26)28(32)27(29(33)35-5-2)30(34)36-6-3/h20-23,27,31H,4-19,24H2,1-3H3
InChIKeyMGUPKLQFYUIJLW-UHFFFAOYSA-N
MW503.72 g/mol
LogP7.50
Rot. Bonds22

About diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate

diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate (PubChem CID 21318805) has the molecular formula C30H49NO5 and a molecular weight of 503.72 g/mol. Its IUPAC name is diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(hexadecylamino)benzoyl]propanedioate
PubChem CID21318805
Molecular FormulaC30H49NO5
Molecular Weight503.72 g/mol
Exact Mass503.36
IUPAC Namediethyl 2-[4-(hexadecylamino)benzoyl]propanedioate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)C(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C30H49NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-26-22-20-25(21-23-26)28(32)27(29(33)35-5-2)30(34)36-6-3/h20-23,27,31H,4-19,24H2,1-3H3
InChIKeyMGUPKLQFYUIJLW-UHFFFAOYSA-N
XLogP7.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.72
LogP ≤ 57.50
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate?
The IUPAC name of diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate (CID 21318805) is diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate?
The canonical SMILES for diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate is CCCCCCCCCCCCCCCCNc1ccc(C(=O)C(C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate?
The InChIKey is MGUPKLQFYUIJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-26-22-20-25(21-23-26)28(32)27(29(33)35-5-2)30(34)36-6-3/h20-23,27,31H,4-19,24H2,1-3H3.
What are the key properties of diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate?
diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate has a molecular weight of 503.72 g/mol, XLogP of 7.50, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate is sourced from PubChem (CID 21318805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).