3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione

C16H22N3O2+ — CID 3030727

IUPAC3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione
SMILESC[N+]1(CCn2c(=O)[nH]c3ccccc3c2=O)CCCCC1
InChIInChI=1S/C16H21N3O2/c1-19(10-5-2-6-11-19)12-9-18-15(20)13-7-3-4-8-14(13)17-16(18)21/h3-4,7-8H,2,5-6,9-12H2,1H3/p+1
InChIKeyLSCHPZXPCMOULV-UHFFFAOYSA-O
MW288.37 g/mol
LogP1.32
Rot. Bonds3

About 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione

3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione (PubChem CID 3030727) has the molecular formula C16H22N3O2+ and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione
PubChem CID3030727
Molecular FormulaC16H22N3O2+
Molecular Weight288.37 g/mol
Exact Mass288.17
IUPAC Name3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione
SMILESC[N+]1(CCn2c(=O)[nH]c3ccccc3c2=O)CCCCC1
InChIInChI=1S/C16H21N3O2/c1-19(10-5-2-6-11-19)12-9-18-15(20)13-7-3-4-8-14(13)17-16(18)21/h3-4,7-8H,2,5-6,9-12H2,1H3/p+1
InChIKeyLSCHPZXPCMOULV-UHFFFAOYSA-O
XLogP1.32
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorobutyl)-1H-quinazoline-2,4-dione
CID 118691448
3-(2-methylsulfanylethyl)-1H-quinazoline-2,4-dione
CID 15165577
3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione
CID 10411093
3-[2-(3-azabicyclo[3.2.0]heptan-3-yl)ethyl]-1H-quinazoline-2,4-dione
CID 19001789
3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 4905579
3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 13374003
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione
CID 678582
3-[2-[4-(4-methylphthalazin-1-yl)piperazin-1-yl]ethyl]-1H-quinazoline-2,4-dione
CID 59468100
3-(2,2,3-trimethylbutyl)-1H-quinazoline-2,4-dione
CID 69471578
3-[2-(2,4-dichlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 90735232
3-(2-ethyl-2-hydroxybutyl)-1H-quinazoline-2,4-dione
CID 47475418

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione (CID 3030727) is 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione is C[N+]1(CCn2c(=O)[nH]c3ccccc3c2=O)CCCCC1.
What is the InChIKey of 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione?
The InChIKey is LSCHPZXPCMOULV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N3O2/c1-19(10-5-2-6-11-19)12-9-18-15(20)13-7-3-4-8-14(13)17-16(18)21/h3-4,7-8H,2,5-6,9-12H2,1H3/p+1.
What are the key properties of 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione?
3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione has a molecular weight of 288.37 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3030727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).