3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one

C29H37BrN4O2 — CID 3959515

IUPAC3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one
SMILESCCCCC(CC)C(=O)N1CCN(C(C)c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)CC1C
InChIInChI=1S/C29H37BrN4O2/c1-5-7-10-22(6-2)28(35)33-18-17-32(19-20(33)3)21(4)27-31-26-12-9-8-11-25(26)29(36)34(27)24-15-13-23(30)14-16-24/h8-9,11-16,20-22H,5-7,10,17-19H2,1-4H3
InChIKeyGFAAYJCNJCVURZ-UHFFFAOYSA-N
MW553.55 g/mol
LogP5.96
Rot. Bonds8

About 3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one

3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one (PubChem CID 3959515) has the molecular formula C29H37BrN4O2 and a molecular weight of 553.55 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one
PubChem CID3959515
Molecular FormulaC29H37BrN4O2
Molecular Weight553.55 g/mol
Exact Mass552.21
IUPAC Name3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one
SMILESCCCCC(CC)C(=O)N1CCN(C(C)c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)CC1C
InChIInChI=1S/C29H37BrN4O2/c1-5-7-10-22(6-2)28(35)33-18-17-32(19-20(33)3)21(4)27-31-26-12-9-8-11-25(26)29(36)34(27)24-15-13-23(30)14-16-24/h8-9,11-16,20-22H,5-7,10,17-19H2,1-4H3
InChIKeyGFAAYJCNJCVURZ-UHFFFAOYSA-N
XLogP5.96
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one with MolForge

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Related Compounds

3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722333
3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42716002
2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4642570
3-(4-bromophenyl)-2-[1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42719950
2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 11649790
4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42715631
3-(2,4-dimethylphenyl)-2-[1-(3-methyl-4-propanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722292
2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 11634556
3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 4286688
2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one
CID 42714519
methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate
CID 42725675
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide
CID 42715950

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one (CID 3959515) is 3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one is CCCCC(CC)C(=O)N1CCN(C(C)c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)CC1C.
What is the InChIKey of 3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one?
The InChIKey is GFAAYJCNJCVURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrN4O2/c1-5-7-10-22(6-2)28(35)33-18-17-32(19-20(33)3)21(4)27-31-26-12-9-8-11-25(26)29(36)34(27)24-15-13-23(30)14-16-24/h8-9,11-16,20-22H,5-7,10,17-19H2,1-4H3.
What are the key properties of 3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one?
3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one has a molecular weight of 553.55 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one is sourced from PubChem (CID 3959515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).