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

C21H24ClN3O3 — CID 8704583

IUPACN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
SMILESC[C@@H](NC(=O)CN1CCN(c2ccccc2Cl)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H24ClN3O3/c1-15(16-6-7-19-20(12-16)28-14-27-19)23-21(26)13-24-8-10-25(11-9-24)18-5-3-2-4-17(18)22/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyBKAKJNUOLIVSOJ-OAHLLOKOSA-N
MW401.89 g/mol
LogP3.07
Rot. Bonds5

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

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide (PubChem CID 8704583) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
PubChem CID8704583
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
SMILESC[C@@H](NC(=O)CN1CCN(c2ccccc2Cl)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H24ClN3O3/c1-15(16-6-7-19-20(12-16)28-14-27-19)23-21(26)13-24-8-10-25(11-9-24)18-5-3-2-4-17(18)22/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyBKAKJNUOLIVSOJ-OAHLLOKOSA-N
XLogP3.07
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-chlorophenyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8704609
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 55353735
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9389918
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 8591573
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8543601
1-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 51503932
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 8531474
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-benzylpiperidin-1-yl)acetamide
CID 8904535
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 8687289
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 8686076

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide (CID 8704583) is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide is C[C@@H](NC(=O)CN1CCN(c2ccccc2Cl)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide?
The InChIKey is BKAKJNUOLIVSOJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-15(16-6-7-19-20(12-16)28-14-27-19)23-21(26)13-24-8-10-25(11-9-24)18-5-3-2-4-17(18)22/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,26)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide?
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide has a molecular weight of 401.89 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 8704583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).