2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one

C23H26N4O3 — CID 56657947

IUPAC2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccccc1-n1c(CN2CCN(C(C)=O)CC2)nc2ccccc2c1=O
InChIInChI=1S/C23H26N4O3/c1-3-30-21-11-7-6-10-20(21)27-22(16-25-12-14-26(15-13-25)17(2)28)24-19-9-5-4-8-18(19)23(27)29/h4-11H,3,12-16H2,1-2H3
InChIKeyKUHZMSIGQHNCJO-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.45
Rot. Bonds5

About 2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one

2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one (PubChem CID 56657947) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one
PubChem CID56657947
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccccc1-n1c(CN2CCN(C(C)=O)CC2)nc2ccccc2c1=O
InChIInChI=1S/C23H26N4O3/c1-3-30-21-11-7-6-10-20(21)27-22(16-25-12-14-26(15-13-25)17(2)28)24-19-9-5-4-8-18(19)23(27)29/h4-11H,3,12-16H2,1-2H3
InChIKeyKUHZMSIGQHNCJO-UHFFFAOYSA-N
XLogP2.45
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Mazapertine
CID 60820
Erastin
CID 11214940
3-(2-Ethoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 11559627
Yil781
CID 23631116
N-(2-Methoxyphenyl)-4-{[3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanoyl]amino}benzamide
CID 135566794
3-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]-2,4(1H,3H)-quinazolinedione
CID 122065
2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino}-N,N-dimethylbenzamide
CID 10572854
2-(4-(3-(piperidin-1-yl)propoxy)phenyl)-3-propylquinazolin-4(3H)-one
CID 11502343
3-Methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone
CID 11516386
2-Ethyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11516387
2-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methylquinazolin-4-one
CID 11517340
2-(4-(1-cyclopentylpiperidin-4-yloxy)phenyl)-3-methylquinazolin-4(3H)-one
CID 11567596

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one (CID 56657947) is 2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one is CCOc1ccccc1-n1c(CN2CCN(C(C)=O)CC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one?
The InChIKey is KUHZMSIGQHNCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-30-21-11-7-6-10-20(21)27-22(16-25-12-14-26(15-13-25)17(2)28)24-19-9-5-4-8-18(19)23(27)29/h4-11H,3,12-16H2,1-2H3.
What are the key properties of 2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one?
2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one has a molecular weight of 406.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 56657947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).