3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one

C23H28N4O2 — CID 178045110

IUPAC3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCCCCOc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O
InChIInChI=1S/C23H28N4O2/c1-2-3-16-29-21-11-7-6-10-20(21)27-22(17-26-14-12-24-13-15-26)25-19-9-5-4-8-18(19)23(27)28/h4-11,24H,2-3,12-17H2,1H3
InChIKeyGQJUHWGRNVALOY-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.97
Rot. Bonds7

About 3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one

3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one (PubChem CID 178045110) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
PubChem CID178045110
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCCCCOc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O
InChIInChI=1S/C23H28N4O2/c1-2-3-16-29-21-11-7-6-10-20(21)27-22(17-26-14-12-24-13-15-26)25-19-9-5-4-8-18(19)23(27)28/h4-11,24H,2-3,12-17H2,1H3
InChIKeyGQJUHWGRNVALOY-UHFFFAOYSA-N
XLogP2.97
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyphenyl)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 166663765
3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 143270235
2-(2-butoxyethoxymethyl)-3-(2-methoxyphenyl)quinazolin-4-one
CID 10429989
3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045004
3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-diazecin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 158062190
7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045105
tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 178045051
2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 118161507
1-(2-butoxyphenyl)piperazin-2-one
CID 70120248
2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one
CID 991488
3-ethyl-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one
CID 92589760
3-(2-ethoxyphenyl)-2-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]quinazolin-4-one;3-(2-ethoxyphenyl)-2-[1-(4-methylpiperazin-1-yl)ethyl]quinazolin-4-one;3-(2-ethoxyphenyl)-2-(1-piperazin-1-ylethyl)quinazolin-4-one
CID 143270252

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The IUPAC name of 3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one (CID 178045110) is 3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The canonical SMILES for 3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one is CCCCOc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The InChIKey is GQJUHWGRNVALOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-2-3-16-29-21-11-7-6-10-20(21)27-22(17-26-14-12-24-13-15-26)25-19-9-5-4-8-18(19)23(27)28/h4-11,24H,2-3,12-17H2,1H3.
What are the key properties of 3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one?
3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one has a molecular weight of 392.50 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 178045110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).