propyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate

C18H27N3O4 — CID 3122908

IUPACpropyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(CC)CC)cc1
InChIInChI=1S/C18H27N3O4/c1-4-13-25-18(24)14-7-9-15(10-8-14)20-17(23)16(22)19-11-12-21(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyJZAASEFJAFJHLX-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.65
Rot. Bonds9

About propyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate

propyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate (PubChem CID 3122908) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is propyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate
PubChem CID3122908
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namepropyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(CC)CC)cc1
InChIInChI=1S/C18H27N3O4/c1-4-13-25-18(24)14-7-9-15(10-8-14)20-17(23)16(22)19-11-12-21(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyJZAASEFJAFJHLX-UHFFFAOYSA-N
XLogP1.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate (CID 3122908) is propyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(CC)CC)cc1.
What is the InChIKey of propyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate?
The InChIKey is JZAASEFJAFJHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-4-13-25-18(24)14-7-9-15(10-8-14)20-17(23)16(22)19-11-12-21(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of propyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate?
propyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate has a molecular weight of 349.43 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 3122908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).