2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one

C23H26Cl2N2O4 — CID 60605931

IUPAC2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)C(C)(C)c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C23H26Cl2N2O4/c1-23(2,16-5-6-19(24)20(25)13-16)22(29)27-9-7-26(8-10-27)21(28)15-11-17(30-3)14-18(12-15)31-4/h5-6,11-14H,7-10H2,1-4H3
InChIKeyXGTBPAKNHTXSKY-UHFFFAOYSA-N
MW465.38 g/mol
LogP4.27
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one

2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 60605931) has the molecular formula C23H26Cl2N2O4 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID60605931
Molecular FormulaC23H26Cl2N2O4
Molecular Weight465.38 g/mol
Exact Mass464.13
IUPAC Name2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)C(C)(C)c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C23H26Cl2N2O4/c1-23(2,16-5-6-19(24)20(25)13-16)22(29)27-9-7-26(8-10-27)21(28)15-11-17(30-3)14-18(12-15)31-4/h5-6,11-14H,7-10H2,1-4H3
InChIKeyXGTBPAKNHTXSKY-UHFFFAOYSA-N
XLogP4.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one (CID 60605931) is 2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one is COc1cc(OC)cc(C(=O)N2CCN(C(=O)C(C)(C)c3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is XGTBPAKNHTXSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O4/c1-23(2,16-5-6-19(24)20(25)13-16)22(29)27-9-7-26(8-10-27)21(28)15-11-17(30-3)14-18(12-15)31-4/h5-6,11-14H,7-10H2,1-4H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one?
2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 465.38 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 60605931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).