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

C22H28N3O4+ — CID 8687242

IUPACN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccccc1N1CC[NH+](CC(=O)N[C@H](C)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H27N3O4/c1-16(17-7-8-20-21(13-17)29-15-28-20)23-22(26)14-24-9-11-25(12-10-24)18-5-3-4-6-19(18)27-2/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,23,26)/p+1/t16-/m1/s1
InChIKeyOJBVYFBLLYPZBL-MRXNPFEDSA-O
MW398.48 g/mol
LogP1.01
Rot. Bonds6

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

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8687242) has the molecular formula C22H28N3O4+ and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8687242
Molecular FormulaC22H28N3O4+
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccccc1N1CC[NH+](CC(=O)N[C@H](C)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H27N3O4/c1-16(17-7-8-20-21(13-17)29-15-28-20)23-22(26)14-24-9-11-25(12-10-24)18-5-3-4-6-19(18)27-2/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,23,26)/p+1/t16-/m1/s1
InChIKeyOJBVYFBLLYPZBL-MRXNPFEDSA-O
XLogP1.01
TPSA64.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 8583610
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide
CID 8894563
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687260
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687120
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8687474
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 9346851
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346067
N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161884
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 8528949
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8687005
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide
CID 8725806
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8687242) is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is COc1ccccc1N1CC[NH+](CC(=O)N[C@H](C)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is OJBVYFBLLYPZBL-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H27N3O4/c1-16(17-7-8-20-21(13-17)29-15-28-20)23-22(26)14-24-9-11-25(12-10-24)18-5-3-4-6-19(18)27-2/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,23,26)/p+1/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 398.48 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 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-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8687242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).