6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one

C16H24N2O2 — CID 43497611

IUPAC6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
SMILESCCCCC(NCCC)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H24N2O2/c1-3-5-6-13(17-9-4-2)12-7-8-15-14(10-12)18-16(19)11-20-15/h7-8,10,13,17H,3-6,9,11H2,1-2H3,(H,18,19)
InChIKeyAXTRIQZLSKKJDF-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.25
Rot. Bonds7

About 6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one

6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one (PubChem CID 43497611) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
PubChem CID43497611
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
SMILESCCCCC(NCCC)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H24N2O2/c1-3-5-6-13(17-9-4-2)12-7-8-15-14(10-12)18-16(19)11-20-15/h7-8,10,13,17H,3-6,9,11H2,1-2H3,(H,18,19)
InChIKeyAXTRIQZLSKKJDF-UHFFFAOYSA-N
XLogP3.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one
CID 114752368
6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
CID 114874374
6-[2-methyl-1-(propylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43497613
6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
CID 63436729
6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 116952795
6-[1-(ethylamino)-2-methylbutyl]-4H-1,4-benzoxazin-3-one
CID 43492901
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-[1-(propylamino)hexyl]-3,4-dihydro-1H-quinolin-2-one
CID 43496187
6-[cyclopropyl(ethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43492904
6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43492891
5-[1-(propylamino)pentyl]-1,3-dihydrobenzimidazol-2-one
CID 43496018
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967

Frequently Asked Questions

What is the IUPAC name of 6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one (CID 43497611) is 6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one is CCCCC(NCCC)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is AXTRIQZLSKKJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-5-6-13(17-9-4-2)12-7-8-15-14(10-12)18-16(19)11-20-15/h7-8,10,13,17H,3-6,9,11H2,1-2H3,(H,18,19).
What are the key properties of 6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one?
6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 276.38 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43497611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).