1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone

C26H26ClN3O3 — CID 142047775

IUPAC1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccc(Cl)cc3C(=O)c3ccccc3)CC2)ccc1N
InChIInChI=1S/C26H26ClN3O3/c1-18-15-21(8-9-23(18)28)29-11-13-30(14-12-29)25(31)17-33-24-10-7-20(27)16-22(24)26(32)19-5-3-2-4-6-19/h2-10,15-16H,11-14,17,28H2,1H3
InChIKeyPOEVKURBMPJGAL-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.19
Rot. Bonds6

About 1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone

1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone (PubChem CID 142047775) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone
PubChem CID142047775
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccc(Cl)cc3C(=O)c3ccccc3)CC2)ccc1N
InChIInChI=1S/C26H26ClN3O3/c1-18-15-21(8-9-23(18)28)29-11-13-30(14-12-29)25(31)17-33-24-10-7-20(27)16-22(24)26(32)19-5-3-2-4-6-19/h2-10,15-16H,11-14,17,28H2,1H3
InChIKeyPOEVKURBMPJGAL-UHFFFAOYSA-N
XLogP4.19
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzamide
CID 24578731
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 61379377
2-(2-benzoyl-4-chlorophenoxy)acetamide
CID 54259407
2-(2-benzoyl-4-chlorophenoxy)-N-(2-methylphenyl)acetamide;ethane
CID 142824393
2-(4-bromo-2-fluorophenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 26365760
2-(2,4-dichlorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108536091
2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline
CID 43436332
2-(4-benzoylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41162791
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2949592

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone (CID 142047775) is 1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone is Cc1cc(N2CCN(C(=O)COc3ccc(Cl)cc3C(=O)c3ccccc3)CC2)ccc1N.
What is the InChIKey of 1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone?
The InChIKey is POEVKURBMPJGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-18-15-21(8-9-23(18)28)29-11-13-30(14-12-29)25(31)17-33-24-10-7-20(27)16-22(24)26(32)19-5-3-2-4-6-19/h2-10,15-16H,11-14,17,28H2,1H3.
What are the key properties of 1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone?
1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone has a molecular weight of 463.97 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone is sourced from PubChem (CID 142047775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).