prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate

C16H16N2O3 — CID 82534175

IUPACprop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate
SMILESC#CCOC(=O)c1cccc(NCc2c(C)noc2C)c1
InChIInChI=1S/C16H16N2O3/c1-4-8-20-16(19)13-6-5-7-14(9-13)17-10-15-11(2)18-21-12(15)3/h1,5-7,9,17H,8,10H2,2-3H3
InChIKeyMYBYREWEUDZCCB-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.69
Rot. Bonds5

About prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate

prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate (PubChem CID 82534175) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate
PubChem CID82534175
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Nameprop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate
SMILESC#CCOC(=O)c1cccc(NCc2c(C)noc2C)c1
InChIInChI=1S/C16H16N2O3/c1-4-8-20-16(19)13-6-5-7-14(9-13)17-10-15-11(2)18-21-12(15)3/h1,5-7,9,17H,8,10H2,2-3H3
InChIKeyMYBYREWEUDZCCB-UHFFFAOYSA-N
XLogP2.69
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate 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

prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate
CID 82534190
prop-2-ynyl 3-(ethylamino)benzoate
CID 82534182
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 34066495
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzene-1,3-dicarboxamide
CID 28781635
cyanomethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2637058
prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82534103
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline
CID 28879203
ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
CID 43321965
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934662
methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-4-methylbenzoate
CID 36587966
prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate
CID 82534226
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methylbenzamide
CID 47861733

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate?
The IUPAC name of prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate (CID 82534175) is prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate.
What is the SMILES notation for prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate?
The canonical SMILES for prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate is C#CCOC(=O)c1cccc(NCc2c(C)noc2C)c1.
What is the InChIKey of prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate?
The InChIKey is MYBYREWEUDZCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-4-8-20-16(19)13-6-5-7-14(9-13)17-10-15-11(2)18-21-12(15)3/h1,5-7,9,17H,8,10H2,2-3H3.
What are the key properties of prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate?
prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate has a molecular weight of 284.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 82534175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).