1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

C22H28ClN3O2 — CID 50896062

IUPAC1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN(c3c(N)cccc3Cl)CC2)c1
InChIInChI=1S/C22H28ClN3O2/c1-15(2)17-8-7-16(3)13-20(17)28-14-21(27)25-9-11-26(12-10-25)22-18(23)5-4-6-19(22)24/h4-8,13,15H,9-12,14,24H2,1-3H3
InChIKeyYLQCBOKBAPWUTO-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.08
Rot. Bonds5

About 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (PubChem CID 50896062) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
PubChem CID50896062
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN(c3c(N)cccc3Cl)CC2)c1
InChIInChI=1S/C22H28ClN3O2/c1-15(2)17-8-7-16(3)13-20(17)28-14-21(27)25-9-11-26(12-10-25)22-18(23)5-4-6-19(22)24/h4-8,13,15H,9-12,14,24H2,1-3H3
InChIKeyYLQCBOKBAPWUTO-UHFFFAOYSA-N
XLogP4.08
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 50896124
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 17110281
1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 50896111
4-methyl-1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pentan-1-one
CID 60548006
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729564
2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 108741580
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 108731248
2-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650745
2-[2-(1-hydroxyethyl)-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650116
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 78947069
1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496771
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 134060037

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (CID 50896062) is 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is Cc1ccc(C(C)C)c(OCC(=O)N2CCN(c3c(N)cccc3Cl)CC2)c1.
What is the InChIKey of 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The InChIKey is YLQCBOKBAPWUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-15(2)17-8-7-16(3)13-20(17)28-14-21(27)25-9-11-26(12-10-25)22-18(23)5-4-6-19(22)24/h4-8,13,15H,9-12,14,24H2,1-3H3.
What are the key properties of 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone has a molecular weight of 401.94 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 50896062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).