4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide

C15H16N2O3 — CID 56782570

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
SMILESC#CCNC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C15H16N2O3/c1-2-9-16-14(18)7-8-15(19)17-10-11-20-13-6-4-3-5-12(13)17/h1,3-6H,7-11H2,(H,16,18)
InChIKeyDSUKPTIINOQLDW-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.94
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide (PubChem CID 56782570) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
PubChem CID56782570
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
SMILESC#CCNC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C15H16N2O3/c1-2-9-16-14(18)7-8-15(19)17-10-11-20-13-6-4-3-5-12(13)17/h1,3-6H,7-11H2,(H,16,18)
InChIKeyDSUKPTIINOQLDW-UHFFFAOYSA-N
XLogP0.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 6625516
N-[[2-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559617
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide
CID 56567258
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 56563123
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
CID 56559579
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
CID 56564447
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2,2-dimethyl-1-phenylpropyl)-4-oxobutanamide
CID 56582713
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-4-oxobutanamide
CID 56559990
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56560282
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3,3-dimethyl-1-phenylbutyl)-4-oxobutanamide
CID 56565281
N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513091

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide (CID 56782570) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide is C#CCNC(=O)CCC(=O)N1CCOc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide?
The InChIKey is DSUKPTIINOQLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-9-16-14(18)7-8-15(19)17-10-11-20-13-6-4-3-5-12(13)17/h1,3-6H,7-11H2,(H,16,18).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide has a molecular weight of 272.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide is sourced from PubChem (CID 56782570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).