2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide

C23H27N3O4 — CID 8591573

IUPAC2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
SMILESCC(=O)c1ccc(N2CCN(CC(=O)N[C@H](C)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H27N3O4/c1-16(19-5-8-21-22(13-19)30-15-29-21)24-23(28)14-25-9-11-26(12-10-25)20-6-3-18(4-7-20)17(2)27/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,24,28)/t16-/m1/s1
InChIKeyCKPMMYVMVNJJJI-MRXNPFEDSA-N
MW409.49 g/mol
LogP2.62
Rot. Bonds6

About 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide

2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide (PubChem CID 8591573) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
PubChem CID8591573
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
SMILESCC(=O)c1ccc(N2CCN(CC(=O)N[C@H](C)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H27N3O4/c1-16(19-5-8-21-22(13-19)30-15-29-21)24-23(28)14-25-9-11-26(12-10-25)20-6-3-18(4-7-20)17(2)27/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,24,28)/t16-/m1/s1
InChIKeyCKPMMYVMVNJJJI-MRXNPFEDSA-N
XLogP2.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688433
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 1443738
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 8704583
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8543601
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9389918
1-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 51503932
N-[1-(4-acetylphenyl)ethyl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 123563613
2-(4-acetylphenoxy)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 7763941
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8531521
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18167957
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8531495
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-benzylpiperidin-1-yl)acetamide
CID 8904535

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide (CID 8591573) is 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide is CC(=O)c1ccc(N2CCN(CC(=O)N[C@H](C)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide?
The InChIKey is CKPMMYVMVNJJJI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16(19-5-8-21-22(13-19)30-15-29-21)24-23(28)14-25-9-11-26(12-10-25)20-6-3-18(4-7-20)17(2)27/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,24,28)/t16-/m1/s1.
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide?
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide has a molecular weight of 409.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide is sourced from PubChem (CID 8591573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).