2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one

C31H33ClN4O4 — CID 11649790

IUPAC2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(C(C)N3CCN(C(=O)COc4ccc(Cl)cc4)C(C)C3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H33ClN4O4/c1-4-39-25-15-11-24(12-16-25)36-30(33-28-8-6-5-7-27(28)31(36)38)22(3)34-17-18-35(21(2)19-34)29(37)20-40-26-13-9-23(32)10-14-26/h5-16,21-22H,4,17-20H2,1-3H3
InChIKeyYMZBSUHLDMOKNA-UHFFFAOYSA-N
MW561.08 g/mol
LogP5.11
Rot. Bonds8

About 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one

2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one (PubChem CID 11649790) has the molecular formula C31H33ClN4O4 and a molecular weight of 561.08 g/mol. Its IUPAC name is 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
PubChem CID11649790
Molecular FormulaC31H33ClN4O4
Molecular Weight561.08 g/mol
Exact Mass560.22
IUPAC Name2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(C(C)N3CCN(C(=O)COc4ccc(Cl)cc4)C(C)C3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H33ClN4O4/c1-4-39-25-15-11-24(12-16-25)36-30(33-28-8-6-5-7-27(28)31(36)38)22(3)34-17-18-35(21(2)19-34)29(37)20-40-26-13-9-23(32)10-14-26/h5-16,21-22H,4,17-20H2,1-3H3
InChIKeyYMZBSUHLDMOKNA-UHFFFAOYSA-N
XLogP5.11
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)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
2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4642570
2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one
CID 42714662
4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42715631
2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide
CID 42721500
3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 3959515
7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 58228556
3-(2,4-dimethylphenyl)-2-[1-(3-methyl-4-propanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722292
2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide
CID 42721670
N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide
CID 3550129
4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 5196601
3-(4-ethoxyphenyl)-2-[(1S)-1-(methylamino)ethyl]quinazolin-4-one
CID 769872

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one (CID 11649790) is 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one is CCOc1ccc(-n2c(C(C)N3CCN(C(=O)COc4ccc(Cl)cc4)C(C)C3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The InChIKey is YMZBSUHLDMOKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O4/c1-4-39-25-15-11-24(12-16-25)36-30(33-28-8-6-5-7-27(28)31(36)38)22(3)34-17-18-35(21(2)19-34)29(37)20-40-26-13-9-23(32)10-14-26/h5-16,21-22H,4,17-20H2,1-3H3.
What are the key properties of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one has a molecular weight of 561.08 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 11649790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).