N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide

C28H31N3O5 — CID 27443368

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
SMILESCOc1ccc(N2CCN([C@H](CNC(=O)COc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H31N3O5/c1-33-23-10-8-22(9-11-23)30-13-15-31(16-14-30)25(21-7-12-26-27(17-21)36-20-35-26)18-29-28(32)19-34-24-5-3-2-4-6-24/h2-12,17,25H,13-16,18-20H2,1H3,(H,29,32)/t25-/m1/s1
InChIKeyJIBJQNSIPMEVBB-RUZDIDTESA-N
MW489.57 g/mol
LogP3.48
Rot. Bonds9

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide (PubChem CID 27443368) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
PubChem CID27443368
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
SMILESCOc1ccc(N2CCN([C@H](CNC(=O)COc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H31N3O5/c1-33-23-10-8-22(9-11-23)30-13-15-31(16-14-30)25(21-7-12-26-27(17-21)36-20-35-26)18-29-28(32)19-34-24-5-3-2-4-6-24/h2-12,17,25H,13-16,18-20H2,1H3,(H,29,32)/t25-/m1/s1
InChIKeyJIBJQNSIPMEVBB-RUZDIDTESA-N
XLogP3.48
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27564399
benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate
CID 16802895
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 30509392
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 18564941
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide
CID 29095512
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 18574673
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-2-phenoxyacetamide
CID 30630276
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenoxyacetamide
CID 27771479
methyl N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 7177996
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 29095184
N-[2-(4-ethylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-2-phenoxyacetamide
CID 112505249
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 110306577

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide (CID 27443368) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide is COc1ccc(N2CCN([C@H](CNC(=O)COc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide?
The InChIKey is JIBJQNSIPMEVBB-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31N3O5/c1-33-23-10-8-22(9-11-23)30-13-15-31(16-14-30)25(21-7-12-26-27(17-21)36-20-35-26)18-29-28(32)19-34-24-5-3-2-4-6-24/h2-12,17,25H,13-16,18-20H2,1H3,(H,29,32)/t25-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide has a molecular weight of 489.57 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 27443368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).