methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate

C24H30ClN3O4 — CID 43049776

IUPACmethyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(CC(=O)NCCOc2cccc(C)c2)CC1
InChIInChI=1S/C24H30ClN3O4/c1-18-6-5-7-19(16-18)32-15-10-26-22(29)17-27-11-13-28(14-12-27)23(24(30)31-2)20-8-3-4-9-21(20)25/h3-9,16,23H,10-15,17H2,1-2H3,(H,26,29)
InChIKeyVTYMXHGTTALTAS-UHFFFAOYSA-N
MW459.97 g/mol
LogP2.68
Rot. Bonds9

About methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate (PubChem CID 43049776) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate
PubChem CID43049776
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(CC(=O)NCCOc2cccc(C)c2)CC1
InChIInChI=1S/C24H30ClN3O4/c1-18-6-5-7-19(16-18)32-15-10-26-22(29)17-27-11-13-28(14-12-27)23(24(30)31-2)20-8-3-4-9-21(20)25/h3-9,16,23H,10-15,17H2,1-2H3,(H,26,29)
InChIKeyVTYMXHGTTALTAS-UHFFFAOYSA-N
XLogP2.68
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
CID 42944113
N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide
CID 87013909
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
CID 78899164
N-[2-(3-methylphenoxy)ethyl]-2-(4-pyrazolidin-3-ylpiperidin-1-yl)acetamide
CID 75617168
methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 46687858
methyl 2-(2-chlorophenyl)-2-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]acetate
CID 55829396
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 40755682
2-[4-(furan-3-carbonyl)piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
CID 87016342
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 38125172
2-(2,6-dimethylmorpholin-4-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 87012344
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 8636590
methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate
CID 51932574

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate (CID 43049776) is methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate is COC(=O)C(c1ccccc1Cl)N1CCN(CC(=O)NCCOc2cccc(C)c2)CC1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate?
The InChIKey is VTYMXHGTTALTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-18-6-5-7-19(16-18)32-15-10-26-22(29)17-27-11-13-28(14-12-27)23(24(30)31-2)20-8-3-4-9-21(20)25/h3-9,16,23H,10-15,17H2,1-2H3,(H,26,29).
What are the key properties of methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate has a molecular weight of 459.97 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate is sourced from PubChem (CID 43049776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).