2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one

C25H29ClN4O3 — CID 42714662

IUPAC2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1C)N1CCN(C(=O)COc2ccc(Cl)cc2)C(C)C1
InChIInChI=1S/C25H29ClN4O3/c1-4-22(24-27-21-8-6-5-7-20(21)25(32)28(24)3)29-13-14-30(17(2)15-29)23(31)16-33-19-11-9-18(26)10-12-19/h5-12,17,22H,4,13-16H2,1-3H3
InChIKeyJOCFPSVTXYGKGT-UHFFFAOYSA-N
MW468.99 g/mol
LogP3.65
Rot. Bonds6

About 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one

2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one (PubChem CID 42714662) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one
PubChem CID42714662
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1C)N1CCN(C(=O)COc2ccc(Cl)cc2)C(C)C1
InChIInChI=1S/C25H29ClN4O3/c1-4-22(24-27-21-8-6-5-7-20(21)25(32)28(24)3)29-13-14-30(17(2)15-29)23(31)16-33-19-11-9-18(26)10-12-19/h5-12,17,22H,4,13-16H2,1-3H3
InChIKeyJOCFPSVTXYGKGT-UHFFFAOYSA-N
XLogP3.65
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 11649790
3-methyl-2-[1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714658
2-[1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one
CID 42714673
2-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]propyl]-3-methylquinazolin-4-one
CID 42657432
3-methyl-2-[1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one
CID 42657430
2-[1-(4-benzoyl-3-methylpiperazin-1-yl)propyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 42714630
N-(2,4-dichlorophenyl)-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714708
N-tert-butyl-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714703
4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42714702
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one
CID 42714917
3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722333
4-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42714950

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one (CID 42714662) is 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one is CCC(c1nc2ccccc2c(=O)n1C)N1CCN(C(=O)COc2ccc(Cl)cc2)C(C)C1.
What is the InChIKey of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one?
The InChIKey is JOCFPSVTXYGKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-4-22(24-27-21-8-6-5-7-20(21)25(32)28(24)3)29-13-14-30(17(2)15-29)23(31)16-33-19-11-9-18(26)10-12-19/h5-12,17,22H,4,13-16H2,1-3H3.
What are the key properties of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one?
2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one has a molecular weight of 468.99 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 42714662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).