6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one

C16H23N3O2 — CID 43203429

IUPAC6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NCCN1CCCC1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H23N3O2/c1-12(17-6-9-19-7-2-3-8-19)13-4-5-15-14(10-13)18-16(20)11-21-15/h4-5,10,12,17H,2-3,6-9,11H2,1H3,(H,18,20)
InChIKeyUUJWYTLOAVPMLO-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.76
Rot. Bonds5

About 6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one

6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 43203429) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID43203429
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NCCN1CCCC1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H23N3O2/c1-12(17-6-9-19-7-2-3-8-19)13-4-5-15-14(10-13)18-16(20)11-21-15/h4-5,10,12,17H,2-3,6-9,11H2,1H3,(H,18,20)
InChIKeyUUJWYTLOAVPMLO-UHFFFAOYSA-N
XLogP1.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 61323673
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
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
5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
CID 103529812
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 61004323
6-[1-[(1-hydroxycyclopentyl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 65105217
6-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 106396189
6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 82216259
6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 61475042
6-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 84598824

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one (CID 43203429) is 6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one is CC(NCCN1CCCC1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UUJWYTLOAVPMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(17-6-9-19-7-2-3-8-19)13-4-5-15-14(10-13)18-16(20)11-21-15/h4-5,10,12,17H,2-3,6-9,11H2,1H3,(H,18,20).
What are the key properties of 6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 289.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43203429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).