1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone

C32H43Cl2N3O2 — CID 15462737

IUPAC1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone
SMILESCc1cc(C)cc(CC(=O)N2CCOC(CCN3CCN(C4CCCCC4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C32H43Cl2N3O2/c1-24-18-25(2)20-26(19-24)21-31(38)37-16-17-39-32(23-37,27-8-9-29(33)30(34)22-27)10-11-35-12-14-36(15-13-35)28-6-4-3-5-7-28/h8-9,18-20,22,28H,3-7,10-17,21,23H2,1-2H3
InChIKeyAMYFBJKOCSYVNH-UHFFFAOYSA-N
MW572.62 g/mol
LogP6.25
Rot. Bonds7

About 1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone

1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone (PubChem CID 15462737) has the molecular formula C32H43Cl2N3O2 and a molecular weight of 572.62 g/mol. Its IUPAC name is 1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone
PubChem CID15462737
Molecular FormulaC32H43Cl2N3O2
Molecular Weight572.62 g/mol
Exact Mass571.27
IUPAC Name1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone
SMILESCc1cc(C)cc(CC(=O)N2CCOC(CCN3CCN(C4CCCCC4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C32H43Cl2N3O2/c1-24-18-25(2)20-26(19-24)21-31(38)37-16-17-39-32(23-37,27-8-9-29(33)30(34)22-27)10-11-35-12-14-36(15-13-35)28-6-4-3-5-7-28/h8-9,18-20,22,28H,3-7,10-17,21,23H2,1-2H3
InChIKeyAMYFBJKOCSYVNH-UHFFFAOYSA-N
XLogP6.25
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone?
The IUPAC name of 1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone (CID 15462737) is 1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone is Cc1cc(C)cc(CC(=O)N2CCOC(CCN3CCN(C4CCCCC4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1.
What is the InChIKey of 1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone?
The InChIKey is AMYFBJKOCSYVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43Cl2N3O2/c1-24-18-25(2)20-26(19-24)21-31(38)37-16-17-39-32(23-37,27-8-9-29(33)30(34)22-27)10-11-35-12-14-36(15-13-35)28-6-4-3-5-7-28/h8-9,18-20,22,28H,3-7,10-17,21,23H2,1-2H3.
What are the key properties of 1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone?
1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone has a molecular weight of 572.62 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone is sourced from PubChem (CID 15462737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).