ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate

C14H18N4O3 — CID 60671817

IUPACethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCn1nnc2ccccc2c1=O
InChIInChI=1S/C14H18N4O3/c1-2-21-13(19)8-5-9-15-10-18-14(20)11-6-3-4-7-12(11)16-17-18/h3-4,6-7,15H,2,5,8-10H2,1H3
InChIKeyKDSIFBIPRSYZEM-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.68
Rot. Bonds7

About ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate

ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate (PubChem CID 60671817) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate
PubChem CID60671817
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Nameethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCn1nnc2ccccc2c1=O
InChIInChI=1S/C14H18N4O3/c1-2-21-13(19)8-5-9-15-10-18-14(20)11-6-3-4-7-12(11)16-17-18/h3-4,6-7,15H,2,5,8-10H2,1H3
InChIKeyKDSIFBIPRSYZEM-UHFFFAOYSA-N
XLogP0.68
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid
CID 43473745
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate
CID 2548793
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 3334994
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
N-[2-(ethylamino)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide;hydrochloride
CID 119505285
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827724
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
CID 92587836
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449254

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate (CID 60671817) is ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate is CCOC(=O)CCCNCn1nnc2ccccc2c1=O.
What is the InChIKey of ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate?
The InChIKey is KDSIFBIPRSYZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-2-21-13(19)8-5-9-15-10-18-14(20)11-6-3-4-7-12(11)16-17-18/h3-4,6-7,15H,2,5,8-10H2,1H3.
What are the key properties of ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate?
ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate has a molecular weight of 290.32 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate is sourced from PubChem (CID 60671817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).