2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one

C24H26Cl2N4O3 — CID 11634556

IUPAC2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(C(C)N2CCN(C(=O)C(Cl)Cl)C(C)C2)nc2ccccc2c1=O
InChIInChI=1S/C24H26Cl2N4O3/c1-15-14-28(12-13-29(15)24(32)21(25)26)16(2)22-27-18-9-5-4-8-17(18)23(31)30(22)19-10-6-7-11-20(19)33-3/h4-11,15-16,21H,12-14H2,1-3H3
InChIKeyAWJRHFZTZNEMKT-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.79
Rot. Bonds5

About 2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one

2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one (PubChem CID 11634556) has the molecular formula C24H26Cl2N4O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is 2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
PubChem CID11634556
Molecular FormulaC24H26Cl2N4O3
Molecular Weight489.40 g/mol
Exact Mass488.14
IUPAC Name2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(C(C)N2CCN(C(=O)C(Cl)Cl)C(C)C2)nc2ccccc2c1=O
InChIInChI=1S/C24H26Cl2N4O3/c1-15-14-28(12-13-29(15)24(32)21(25)26)16(2)22-27-18-9-5-4-8-17(18)23(31)30(22)19-10-6-7-11-20(19)33-3/h4-11,15-16,21H,12-14H2,1-3H3
InChIKeyAWJRHFZTZNEMKT-UHFFFAOYSA-N
XLogP3.79
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 11634948
3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 4286688
3-(2-methoxyphenyl)-2-[1-(4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 58710167
3-(2,4-dimethylphenyl)-2-[1-(3-methyl-4-propanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722292
2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4642570
2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 42722371
3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722370
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 769883
N-(3-methoxyphenyl)-2-methyl-4-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714681
2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 11649790
3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722333
3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 3959515

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one (CID 11634556) is 2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one is COc1ccccc1-n1c(C(C)N2CCN(C(=O)C(Cl)Cl)C(C)C2)nc2ccccc2c1=O.
What is the InChIKey of 2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The InChIKey is AWJRHFZTZNEMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O3/c1-15-14-28(12-13-29(15)24(32)21(25)26)16(2)22-27-18-9-5-4-8-17(18)23(31)30(22)19-10-6-7-11-20(19)33-3/h4-11,15-16,21H,12-14H2,1-3H3.
What are the key properties of 2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one?
2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one has a molecular weight of 489.40 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 11634556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).