2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one

C20H23N4O2+ — CID 135612919

IUPAC2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H22N4O2/c1-14(19-21-18-5-3-2-4-17(18)20(26)22-19)23-10-12-24(13-11-23)15-6-8-16(25)9-7-15/h2-9,14,25H,10-13H2,1H3,(H,21,22,26)/p+1/t14-/m1/s1
InChIKeyMOEODAILXVLZHR-CQSZACIVSA-O
MW351.43 g/mol
LogP1.09
Rot. Bonds3

About 2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135612919) has the molecular formula C20H23N4O2+ and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135612919
Molecular FormulaC20H23N4O2+
Molecular Weight351.43 g/mol
Exact Mass351.18
IUPAC Name2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H22N4O2/c1-14(19-21-18-5-3-2-4-17(18)20(26)22-19)23-10-12-24(13-11-23)15-6-8-16(25)9-7-15/h2-9,14,25H,10-13H2,1H3,(H,21,22,26)/p+1/t14-/m1/s1
InChIKeyMOEODAILXVLZHR-CQSZACIVSA-O
XLogP1.09
TPSA73.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808016
2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612921
2-[1-(4-phenylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135952975
2-[(1R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808761
2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one
CID 135612925
2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135809096
2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135739690
2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135811796
2-(1-morpholin-4-ylethyl)-3H-quinazolin-4-one
CID 135406762
2-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136912907
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate
CID 135803894
2-[1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135620653

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one (CID 135612919) is 2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one is C[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of 2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is MOEODAILXVLZHR-CQSZACIVSA-O. The full InChI is InChI=1S/C20H22N4O2/c1-14(19-21-18-5-3-2-4-17(18)20(26)22-19)23-10-12-24(13-11-23)15-6-8-16(25)9-7-15/h2-9,14,25H,10-13H2,1H3,(H,21,22,26)/p+1/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 351.43 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135612919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).