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

C22H26N4O2 — CID 56664909

IUPAC3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCOc1ccccc1-n1c(CN2CCN(C)CC2)nc2ccccc2c1=O
InChIInChI=1S/C22H26N4O2/c1-3-28-20-11-7-6-10-19(20)26-21(16-25-14-12-24(2)13-15-25)23-18-9-5-4-8-17(18)22(26)27/h4-11H,3,12-16H2,1-2H3
InChIKeyJTWPBQZMXSQRCM-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.53
Rot. Bonds5

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

3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 56664909) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID56664909
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCOc1ccccc1-n1c(CN2CCN(C)CC2)nc2ccccc2c1=O
InChIInChI=1S/C22H26N4O2/c1-3-28-20-11-7-6-10-19(20)26-21(16-25-14-12-24(2)13-15-25)23-18-9-5-4-8-17(18)22(26)27/h4-11H,3,12-16H2,1-2H3
InChIKeyJTWPBQZMXSQRCM-UHFFFAOYSA-N
XLogP2.53
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one (CID 56664909) is 3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one is CCOc1ccccc1-n1c(CN2CCN(C)CC2)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is JTWPBQZMXSQRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-3-28-20-11-7-6-10-19(20)26-21(16-25-14-12-24(2)13-15-25)23-18-9-5-4-8-17(18)22(26)27/h4-11H,3,12-16H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 378.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 56664909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).