1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

C21H22Cl2N2O4 — CID 108569916

IUPAC1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)N1CCN(C(=O)COc2ccc(C)cc2)CC1
InChIInChI=1S/C21H22Cl2N2O4/c1-14-3-5-15(6-4-14)29-13-18(26)24-9-11-25(12-10-24)21(27)19-16(22)7-8-17(23)20(19)28-2/h3-8H,9-13H2,1-2H3
InChIKeyRGQHRFDMUGUHEE-UHFFFAOYSA-N
MW437.32 g/mol
LogP3.67
Rot. Bonds5

About 1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 108569916) has the molecular formula C21H22Cl2N2O4 and a molecular weight of 437.32 g/mol. Its IUPAC name is 1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID108569916
Molecular FormulaC21H22Cl2N2O4
Molecular Weight437.32 g/mol
Exact Mass436.10
IUPAC Name1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)N1CCN(C(=O)COc2ccc(C)cc2)CC1
InChIInChI=1S/C21H22Cl2N2O4/c1-14-3-5-15(6-4-14)29-13-18(26)24-9-11-25(12-10-24)21(27)19-16(22)7-8-17(23)20(19)28-2/h3-8H,9-13H2,1-2H3
InChIKeyRGQHRFDMUGUHEE-UHFFFAOYSA-N
XLogP3.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110365555
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
(3,6-dichloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110755240
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108569907
2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050356
2-(4-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 1074741
[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 110328475
2-(4-methoxyphenoxy)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethanone
CID 2877882
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 108533983
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (CID 108569916) is 1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is COc1c(Cl)ccc(Cl)c1C(=O)N1CCN(C(=O)COc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is RGQHRFDMUGUHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4/c1-14-3-5-15(6-4-14)29-13-18(26)24-9-11-25(12-10-24)21(27)19-16(22)7-8-17(23)20(19)28-2/h3-8H,9-13H2,1-2H3.
What are the key properties of 1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 437.32 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 108569916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).