N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide

C13H14N2O2 — CID 114417159

IUPACN-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
SMILESC#CC(C)NC(=O)c1cccc2c1OCCN2
InChIInChI=1S/C13H14N2O2/c1-3-9(2)15-13(16)10-5-4-6-11-12(10)17-8-7-14-11/h1,4-6,9,14H,7-8H2,2H3,(H,15,16)
InChIKeyMWMYEHCWDCRKEN-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.24
Rot. Bonds2

About N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide

N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide (PubChem CID 114417159) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
PubChem CID114417159
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC NameN-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
SMILESC#CC(C)NC(=O)c1cccc2c1OCCN2
InChIInChI=1S/C13H14N2O2/c1-3-9(2)15-13(16)10-5-4-6-11-12(10)17-8-7-14-11/h1,4-6,9,14H,7-8H2,2H3,(H,15,16)
InChIKeyMWMYEHCWDCRKEN-UHFFFAOYSA-N
XLogP1.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide 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

3,4-dihydro-2H-1,4-benzoxazin-8-yl-(4-propan-2-ylphenyl)methanone
CID 116610704
N-pyridazin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 116786796
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 106276424
4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid
CID 107836065
N-but-3-yn-2-yl-2,3-dimethylbenzamide
CID 114389941
N-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 114332154
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 114387518
N-but-3-yn-2-yl-2-oxo-1H-pyridine-3-carboxamide
CID 114418972
N-(thiatriazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 114912509
N-but-3-yn-2-yl-2-(ethylamino)benzamide
CID 114418246
N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 104778252
3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701488

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide (CID 114417159) is N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide is C#CC(C)NC(=O)c1cccc2c1OCCN2.
What is the InChIKey of N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide?
The InChIKey is MWMYEHCWDCRKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-9(2)15-13(16)10-5-4-6-11-12(10)17-8-7-14-11/h1,4-6,9,14H,7-8H2,2H3,(H,15,16).
What are the key properties of N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide?
N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide has a molecular weight of 230.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 114417159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).