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

C22H26ClN3O3 — CID 9389918

IUPACN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
SMILESC[C@@H](NC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26ClN3O3/c1-16(18-4-7-20-21(12-18)29-15-28-20)24-22(27)14-26-10-8-25(9-11-26)13-17-2-5-19(23)6-3-17/h2-7,12,16H,8-11,13-15H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyNJAQJQNQQUBNKL-MRXNPFEDSA-N
MW415.92 g/mol
LogP3.06
Rot. Bonds6

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

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 9389918) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
PubChem CID9389918
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
SMILESC[C@@H](NC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26ClN3O3/c1-16(18-4-7-20-21(12-18)29-15-28-20)24-22(27)14-26-10-8-25(9-11-26)13-17-2-5-19(23)6-3-17/h2-7,12,16H,8-11,13-15H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyNJAQJQNQQUBNKL-MRXNPFEDSA-N
XLogP3.06
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 8531474
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8531521
N-[1-(4-chlorophenyl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 42914266
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-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 8704583
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
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-phenylpiperazin-1-yl)acetamide
CID 8688433
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130606
1-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 51503932
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-benzylpiperidin-1-yl)acetamide
CID 8904535

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide (CID 9389918) is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide is C[C@@H](NC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is NJAQJQNQQUBNKL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-16(18-4-7-20-21(12-18)29-15-28-20)24-22(27)14-26-10-8-25(9-11-26)13-17-2-5-19(23)6-3-17/h2-7,12,16H,8-11,13-15H2,1H3,(H,24,27)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide?
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 415.92 g/mol, XLogP of 3.06, 6 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-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9389918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).