3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate

C15H21N3O3 — CID 67318866

IUPAC3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate
SMILESCC(=O)[O-].O=C1Nc2ccccc2CN1C1CC[NH2+]CC1
InChIInChI=1S/C13H17N3O.C2H4O2/c17-13-15-12-4-2-1-3-10(12)9-16(13)11-5-7-14-8-6-11;1-2(3)4/h1-4,11,14H,5-9H2,(H,15,17);1H3,(H,3,4)
InChIKeyYZHCOAVEPYWBHZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP-0.48
Rot. Bonds1

About 3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate

3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate (PubChem CID 67318866) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate.

Molecular Properties

Compound Name3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate
PubChem CID67318866
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate
SMILESCC(=O)[O-].O=C1Nc2ccccc2CN1C1CC[NH2+]CC1
InChIInChI=1S/C13H17N3O.C2H4O2/c17-13-15-12-4-2-1-3-10(12)9-16(13)11-5-7-14-8-6-11;1-2(3)4/h1-4,11,14H,5-9H2,(H,15,17);1H3,(H,3,4)
InChIKeyYZHCOAVEPYWBHZ-UHFFFAOYSA-N
XLogP-0.48
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-(1-hydroxypiperidin-4-yl)-1,4-dihydroquinazolin-2-one
CID 145302295
3-(1-tert-butylazetidin-3-yl)-1,4-dihydroquinazolin-2-one
CID 58964811
3-(1-piperidin-4-ylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one
CID 18321434
3-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)-1,4-dihydroquinazolin-2-one
CID 58885036
4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal
CID 87696645
3-[1-[4-(3-chloro-4-hydroxy-5-methylbenzoyl)-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 24961614
N-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 71055645
1-(2-methoxyphenyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 21109796
3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 12797985
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 155234182
ethyl 2-[[(3S)-1,4-dioxo-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]pentan-3-yl]carbamoylamino]propanoate
CID 142840151
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide
CID 71055661

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate?
The IUPAC name of 3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate (CID 67318866) is 3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate.
What is the SMILES notation for 3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate?
The canonical SMILES for 3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate is CC(=O)[O-].O=C1Nc2ccccc2CN1C1CC[NH2+]CC1.
What is the InChIKey of 3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate?
The InChIKey is YZHCOAVEPYWBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.C2H4O2/c17-13-15-12-4-2-1-3-10(12)9-16(13)11-5-7-14-8-6-11;1-2(3)4/h1-4,11,14H,5-9H2,(H,15,17);1H3,(H,3,4).
What are the key properties of 3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate?
3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate has a molecular weight of 291.35 g/mol, XLogP of -0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ium-4-yl-1,4-dihydroquinazolin-2-one acetate is sourced from PubChem (CID 67318866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).