5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide

C15H21N3O3 — CID 103529812

IUPAC5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
SMILESCC(NCCCCC(N)=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H21N3O3/c1-10(17-7-3-2-4-14(16)19)11-5-6-13-12(8-11)18-15(20)9-21-13/h5-6,8,10,17H,2-4,7,9H2,1H3,(H2,16,19)(H,18,20)
InChIKeyOTEJZBHVTWSQEW-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.32
Rot. Bonds7

About 5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide

5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide (PubChem CID 103529812) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide.

Molecular Properties

Compound Name5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
PubChem CID103529812
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
SMILESCC(NCCCCC(N)=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H21N3O3/c1-10(17-7-3-2-4-14(16)19)11-5-6-13-12(8-11)18-15(20)9-21-13/h5-6,8,10,17H,2-4,7,9H2,1H3,(H2,16,19)(H,18,20)
InChIKeyOTEJZBHVTWSQEW-UHFFFAOYSA-N
XLogP1.32
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
CID 43322249
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43207367
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
6-[1-[(1-hydroxycyclopentyl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 65105217
1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94149101
6-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 106396189
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 61475042

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide?
The IUPAC name of 5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide (CID 103529812) is 5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide.
What is the SMILES notation for 5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide?
The canonical SMILES for 5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide is CC(NCCCCC(N)=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide?
The InChIKey is OTEJZBHVTWSQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10(17-7-3-2-4-14(16)19)11-5-6-13-12(8-11)18-15(20)9-21-13/h5-6,8,10,17H,2-4,7,9H2,1H3,(H2,16,19)(H,18,20).
What are the key properties of 5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide?
5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide has a molecular weight of 291.35 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide is sourced from PubChem (CID 103529812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).