2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

C23H23F3N4O5 — CID 154888668

IUPAC2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCCOc1ccccc1N1CCN(C(=O)c2nc3ccccc3c(=O)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O3.C2HF3O2/c1-2-28-18-10-6-5-9-17(18)24-11-13-25(14-12-24)21(27)19-22-16-8-4-3-7-15(16)20(26)23-19;3-2(4,5)1(6)7/h3-10H,2,11-14H2,1H3,(H,22,23,26);(H,6,7)
InChIKeyNCBDLEIVGJHWTH-UHFFFAOYSA-N
MW492.45 g/mol
LogP2.92
Rot. Bonds4

About 2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 154888668) has the molecular formula C23H23F3N4O5 and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID154888668
Molecular FormulaC23H23F3N4O5
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCCOc1ccccc1N1CCN(C(=O)c2nc3ccccc3c(=O)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O3.C2HF3O2/c1-2-28-18-10-6-5-9-17(18)24-11-13-25(14-12-24)21(27)19-22-16-8-4-3-7-15(16)20(26)23-19;3-2(4,5)1(6)7/h3-10H,2,11-14H2,1H3,(H,22,23,26);(H,6,7)
InChIKeyNCBDLEIVGJHWTH-UHFFFAOYSA-N
XLogP2.92
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 154890246
2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
CID 135908349
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135554900
2-(4-acetylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135966308
1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
CID 171932303
2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
CID 135895971
2-(4-pyridin-2-ylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135877794
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 8966514
[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9415493
2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 42743914
[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 5055411
[4-(2-ethoxyphenyl)piperazin-1-yl]-(2,3,6-trimethylquinolin-4-yl)methanone
CID 131893621

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 154888668) is 2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is CCOc1ccccc1N1CCN(C(=O)c2nc3ccccc3c(=O)[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is NCBDLEIVGJHWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.C2HF3O2/c1-2-28-18-10-6-5-9-17(18)24-11-13-25(14-12-24)21(27)19-22-16-8-4-3-7-15(16)20(26)23-19;3-2(4,5)1(6)7/h3-10H,2,11-14H2,1H3,(H,22,23,26);(H,6,7).
What are the key properties of 2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 492.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).