[2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate

C14H15NO3 — CID 9229617

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate
SMILESC#CCNC(=O)COC(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H15NO3/c1-4-7-15-13(16)9-18-14(17)12-6-5-10(2)8-11(12)3/h1,5-6,8H,7,9H2,2-3H3,(H,15,16)
InChIKeySHOQMQVVKOABST-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.21
Rot. Bonds4

About [2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate

[2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate (PubChem CID 9229617) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate
PubChem CID9229617
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate
SMILESC#CCNC(=O)COC(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H15NO3/c1-4-7-15-13(16)9-18-14(17)12-6-5-10(2)8-11(12)3/h1,5-6,8H,7,9H2,2-3H3,(H,15,16)
InChIKeySHOQMQVVKOABST-UHFFFAOYSA-N
XLogP1.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate 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

[2-(benzylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544191
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796124
[2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 9342415
[2-oxo-2-(propylcarbamoylamino)ethyl] 2,4-dimethylbenzoate
CID 2544060
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229662
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-chloro-2-hydroxybenzoate
CID 9286346
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885865
bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate
CID 69065317
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate
CID 8841118
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 46828992
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 8577430
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 16596155

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate (CID 9229617) is [2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate is C#CCNC(=O)COC(=O)c1ccc(C)cc1C.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate?
The InChIKey is SHOQMQVVKOABST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-7-15-13(16)9-18-14(17)12-6-5-10(2)8-11(12)3/h1,5-6,8H,7,9H2,2-3H3,(H,15,16).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate has a molecular weight of 245.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 9229617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).