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

C17H26N2O2 — CID 114874374

IUPAC6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
SMILESCCCNC(CC(C)CC)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H26N2O2/c1-4-8-18-14(9-12(3)5-2)13-6-7-16-15(10-13)19-17(20)11-21-16/h6-7,10,12,14,18H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyHFTUXAADBYLPPQ-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.49
Rot. Bonds7

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

6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one (PubChem CID 114874374) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
PubChem CID114874374
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
SMILESCCCNC(CC(C)CC)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H26N2O2/c1-4-8-18-14(9-12(3)5-2)13-6-7-16-15(10-13)19-17(20)11-21-16/h6-7,10,12,14,18H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyHFTUXAADBYLPPQ-UHFFFAOYSA-N
XLogP3.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
CID 43497611
6-[2-methyl-1-(propylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43497613
6-[1-(ethylamino)-2-methylbutyl]-4H-1,4-benzoxazin-3-one
CID 43492901
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one
CID 114752368
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 116952795
3-methyl-1-(4-propan-2-ylphenyl)-N-propylpentan-1-amine
CID 63412385
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
6-[cyclopropyl(ethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43492904
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032

Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one (CID 114874374) is 6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one is CCCNC(CC(C)CC)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HFTUXAADBYLPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-8-18-14(9-12(3)5-2)13-6-7-16-15(10-13)19-17(20)11-21-16/h6-7,10,12,14,18H,4-5,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of 6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one?
6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 290.41 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 114874374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).