4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide

C14H18N2O3 — CID 170624656

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N1CCOc2ccccc21
InChIInChI=1S/C14H18N2O3/c1-11(6-7-14(18)15-10-17)16-8-9-19-13-5-3-2-4-12(13)16/h2-5,10-11H,6-9H2,1H3,(H,15,17,18)
InChIKeyRGWYYUISTIMALJ-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.33
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide (PubChem CID 170624656) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide
PubChem CID170624656
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N1CCOc2ccccc21
InChIInChI=1S/C14H18N2O3/c1-11(6-7-14(18)15-10-17)16-8-9-19-13-5-3-2-4-12(13)16/h2-5,10-11H,6-9H2,1H3,(H,15,17,18)
InChIKeyRGWYYUISTIMALJ-UHFFFAOYSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine
CID 113366656
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)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-4-sulfonamide
CID 110865789
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11493135
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide
CID 139751020
2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one
CID 61258539
4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid
CID 43378631
N,N-diethyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
CID 116657610
3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 71123584
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2,2-dimethyl-1-phenylpropyl)-4-oxobutanamide
CID 56582713

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide (CID 170624656) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide is CC(CCC(=O)NC=O)N1CCOc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide?
The InChIKey is RGWYYUISTIMALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-11(6-7-14(18)15-10-17)16-8-9-19-13-5-3-2-4-12(13)16/h2-5,10-11H,6-9H2,1H3,(H,15,17,18).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide has a molecular weight of 262.31 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide is sourced from PubChem (CID 170624656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).