3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one

C21H22ClN4O2+ — CID 8642933

IUPAC3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClN4O2/c22-17-5-3-4-16(12-17)13-24-8-10-25(11-9-24)20(27)14-26-15-23-19-7-2-1-6-18(19)21(26)28/h1-7,12,15H,8-11,13-14H2/p+1
InChIKeyFRWMNBGUSMUHKF-UHFFFAOYSA-O
MW397.89 g/mol
LogP0.98
Rot. Bonds4

About 3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one

3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 8642933) has the molecular formula C21H22ClN4O2+ and a molecular weight of 397.89 g/mol. Its IUPAC name is 3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID8642933
Molecular FormulaC21H22ClN4O2+
Molecular Weight397.89 g/mol
Exact Mass397.14
IUPAC Name3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClN4O2/c22-17-5-3-4-16(12-17)13-24-8-10-25(11-9-24)20(27)14-26-15-23-19-7-2-1-6-18(19)21(26)28/h1-7,12,15H,8-11,13-14H2/p+1
InChIKeyFRWMNBGUSMUHKF-UHFFFAOYSA-O
XLogP0.98
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 2079949
3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 8642405
3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one
CID 7632354
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
N-tert-butyl-2-[4-[2-(4-oxoquinazolin-3-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 8671777
3-[2-(2,5-dichlorophenyl)-2-oxoethyl]quinazolin-4-one
CID 17436537
3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one
CID 55849520
6-chloro-3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7587468
6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 38963235
(4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate
CID 4784076
3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 97150971
3-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55847594

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one (CID 8642933) is 3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one is O=C(Cn1cnc2ccccc2c1=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is FRWMNBGUSMUHKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21ClN4O2/c22-17-5-3-4-16(12-17)13-24-8-10-25(11-9-24)20(27)14-26-15-23-19-7-2-1-6-18(19)21(26)28/h1-7,12,15H,8-11,13-14H2/p+1.
What are the key properties of 3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one?
3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 397.89 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 8642933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).