benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate

C18H18N4O3 — CID 154732737

IUPACbenzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate
SMILESCCN(CC)c1ccc(C(=O)C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C18H18N4O3/c1-3-21(4-2)14-11-9-13(10-12-14)17(23)18(24)25-22-16-8-6-5-7-15(16)19-20-22/h5-12H,3-4H2,1-2H3
InChIKeyMYDQNDIWEWIRQF-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.12
Rot. Bonds6

About benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate

benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate (PubChem CID 154732737) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate
PubChem CID154732737
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namebenzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate
SMILESCCN(CC)c1ccc(C(=O)C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C18H18N4O3/c1-3-21(4-2)14-11-9-13(10-12-14)17(23)18(24)25-22-16-8-6-5-7-15(16)19-20-22/h5-12H,3-4H2,1-2H3
InChIKeyMYDQNDIWEWIRQF-UHFFFAOYSA-N
XLogP2.12
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate?
The IUPAC name of benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate (CID 154732737) is benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate.
What is the SMILES notation for benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate?
The canonical SMILES for benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate is CCN(CC)c1ccc(C(=O)C(=O)On2nnc3ccccc32)cc1.
What is the InChIKey of benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate?
The InChIKey is MYDQNDIWEWIRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-3-21(4-2)14-11-9-13(10-12-14)17(23)18(24)25-22-16-8-6-5-7-15(16)19-20-22/h5-12H,3-4H2,1-2H3.
What are the key properties of benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate?
benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate has a molecular weight of 338.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate is sourced from PubChem (CID 154732737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).