2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

C25H29Cl2N3O4 — CID 124957656

IUPAC2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3cccc(Cl)c3)CCO2)CC1
InChIInChI=1S/C25H29Cl2N3O4/c1-28-8-10-29(11-9-28)23(31)16-25(18-33-22-7-3-6-21(27)15-22)17-30(12-13-34-25)24(32)19-4-2-5-20(26)14-19/h2-7,14-15H,8-13,16-18H2,1H3/t25-/m1/s1
InChIKeyGAGXEMDIWOPREH-RUZDIDTESA-N
MW506.43 g/mol
LogP3.45
Rot. Bonds6

About 2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 124957656) has the molecular formula C25H29Cl2N3O4 and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID124957656
Molecular FormulaC25H29Cl2N3O4
Molecular Weight506.43 g/mol
Exact Mass505.15
IUPAC Name2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3cccc(Cl)c3)CCO2)CC1
InChIInChI=1S/C25H29Cl2N3O4/c1-28-8-10-29(11-9-28)23(31)16-25(18-33-22-7-3-6-21(27)15-22)17-30(12-13-34-25)24(32)19-4-2-5-20(26)14-19/h2-7,14-15H,8-13,16-18H2,1H3/t25-/m1/s1
InChIKeyGAGXEMDIWOPREH-RUZDIDTESA-N
XLogP3.45
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 124957656) is 2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3cccc(Cl)c3)CCO2)CC1.
What is the InChIKey of 2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is GAGXEMDIWOPREH-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29Cl2N3O4/c1-28-8-10-29(11-9-28)23(31)16-25(18-33-22-7-3-6-21(27)15-22)17-30(12-13-34-25)24(32)19-4-2-5-20(26)14-19/h2-7,14-15H,8-13,16-18H2,1H3/t25-/m1/s1.
What are the key properties of 2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 506.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 124957656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).