4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide

C22H25N3O5 — CID 55809276

IUPAC4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)NCCOc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H25N3O5/c1-16(26)17-2-4-18(5-3-17)24-9-11-25(12-10-24)22(27)23-8-13-28-19-6-7-20-21(14-19)30-15-29-20/h2-7,14H,8-13,15H2,1H3,(H,23,27)
InChIKeyVJJZMTNPSNHFGP-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.53
Rot. Bonds6

About 4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide

4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide (PubChem CID 55809276) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide
PubChem CID55809276
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)NCCOc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H25N3O5/c1-16(26)17-2-4-18(5-3-17)24-9-11-25(12-10-24)22(27)23-8-13-28-19-6-7-20-21(14-19)30-15-29-20/h2-7,14H,8-13,15H2,1H3,(H,23,27)
InChIKeyVJJZMTNPSNHFGP-UHFFFAOYSA-N
XLogP2.53
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylphenoxy)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]acetamide
CID 55747511
4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119115774
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
N-[2-(4-ethoxyphenoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 22830514
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 55747231
4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108917
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
4-(4-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112969930
4-(1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109072
4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide
CID 108882957
N-[2-(4-ethylphenoxy)ethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 112972051
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735550

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide (CID 55809276) is 4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide is CC(=O)c1ccc(N2CCN(C(=O)NCCOc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide?
The InChIKey is VJJZMTNPSNHFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-16(26)17-2-4-18(5-3-17)24-9-11-25(12-10-24)22(27)23-8-13-28-19-6-7-20-21(14-19)30-15-29-20/h2-7,14H,8-13,15H2,1H3,(H,23,27).
What are the key properties of 4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide?
4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 55809276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).