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

C22H26ClN3O3 — CID 8531474

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(Cl)c1
InChIInChI=1S/C22H26ClN3O3/c1-16(18-3-2-4-19(23)12-18)24-22(27)14-26-9-7-25(8-10-26)13-17-5-6-20-21(11-17)29-15-28-20/h2-6,11-12,16H,7-10,13-15H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyQVBXNRHHXCBRCD-MRXNPFEDSA-N
MW415.92 g/mol
LogP3.06
Rot. Bonds6

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide (PubChem CID 8531474) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
PubChem CID8531474
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(Cl)c1
InChIInChI=1S/C22H26ClN3O3/c1-16(18-3-2-4-19(23)12-18)24-22(27)14-26-9-7-25(8-10-26)13-17-5-6-20-21(11-17)29-15-28-20/h2-6,11-12,16H,7-10,13-15H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyQVBXNRHHXCBRCD-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

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9389918
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide
CID 9127121
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8531521
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8531495
2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 18151861
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 18144838
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 8704583
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8904150
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 42858745
N-[1-(3-chlorophenyl)ethyl]-2-(4-propylpiperazin-1-yl)acetamide
CID 4789308
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676137

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide (CID 8531474) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide is C[C@@H](NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(Cl)c1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide?
The InChIKey is QVBXNRHHXCBRCD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-16(18-3-2-4-19(23)12-18)24-22(27)14-26-9-7-25(8-10-26)13-17-5-6-20-21(11-17)29-15-28-20/h2-6,11-12,16H,7-10,13-15H2,1H3,(H,24,27)/t16-/m1/s1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]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 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 8531474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).