2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C22H28ClN3O3 — CID 4781236

IUPAC2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN(C)CCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H28ClN3O3/c1-24(15-16-29-21-7-3-18(23)4-8-21)17-22(27)26-13-11-25(12-14-26)19-5-9-20(28-2)10-6-19/h3-10H,11-17H2,1-2H3
InChIKeyLDCGEVODKGIZIE-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.01
Rot. Bonds8

About 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 4781236) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID4781236
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN(C)CCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H28ClN3O3/c1-24(15-16-29-21-7-3-18(23)4-8-21)17-22(27)26-13-11-25(12-14-26)19-5-9-20(28-2)10-6-19/h3-10H,11-17H2,1-2H3
InChIKeyLDCGEVODKGIZIE-UHFFFAOYSA-N
XLogP3.01
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxyphenoxy)ethyl-methylamino]ethanone
CID 78795589
2-[2-(4-fluorophenoxy)ethyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 55431470
2-[2-(2-methoxyphenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 55830450
4-chloro-N-[(4-chlorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126067728
4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide
CID 55412015
3-(4-hydroxyphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4741202
N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126080311
4-ethoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 19798421
3-[benzyl(methyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109020605
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158386
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 55756147

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 4781236) is 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CN(C)CCOc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is LDCGEVODKGIZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-24(15-16-29-21-7-3-18(23)4-8-21)17-22(27)26-13-11-25(12-14-26)19-5-9-20(28-2)10-6-19/h3-10H,11-17H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 417.94 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4781236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).