2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide

C24H33ClN3O4+ — CID 169436622

IUPAC2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCOc1cccc(Cl)c1OC[C@H](O)CN1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C24H32ClN3O4/c1-17-6-4-7-18(2)23(17)26-22(30)15-28-12-10-27(11-13-28)14-19(29)16-32-24-20(25)8-5-9-21(24)31-3/h4-9,19,29H,10-16H2,1-3H3,(H,26,30)/p+1/t19-/m1/s1
InChIKeyNQFWKGOYEYBTBI-LJQANCHMSA-O
MW463.00 g/mol
LogP1.54
Rot. Bonds9

About 2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 169436622) has the molecular formula C24H33ClN3O4+ and a molecular weight of 463.00 g/mol. Its IUPAC name is 2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID169436622
Molecular FormulaC24H33ClN3O4+
Molecular Weight463.00 g/mol
Exact Mass462.22
IUPAC Name2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCOc1cccc(Cl)c1OC[C@H](O)CN1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C24H32ClN3O4/c1-17-6-4-7-18(2)23(17)26-22(30)15-28-12-10-27(11-13-28)14-19(29)16-32-24-20(25)8-5-9-21(24)31-3/h4-9,19,29H,10-16H2,1-3H3,(H,26,30)/p+1/t19-/m1/s1
InChIKeyNQFWKGOYEYBTBI-LJQANCHMSA-O
XLogP1.54
TPSA75.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxybutanedioic acid;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 45280732
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8704673
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2,3,4,5-tetradeuterio-6-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 25227266
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25160824
N-(2,6-dimethoxyphenyl)-2-[4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 169439062
N-(2,6-dimethylphenyl)-2-[4-[3-(2-methoxyphenoxy)-2-methylpropyl]piperazin-1-yl]acetamide
CID 71044231
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]piperazin-1-yl]acetamide;molecular hydrogen
CID 162137892
2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8744699
2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8704572
(2R)-3-(2-chloro-6-methoxyphenoxy)propane-1,2-diol
CID 141307295
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 169436622) is 2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide is COc1cccc(Cl)c1OC[C@H](O)CN1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1.
What is the InChIKey of 2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is NQFWKGOYEYBTBI-LJQANCHMSA-O. The full InChI is InChI=1S/C24H32ClN3O4/c1-17-6-4-7-18(2)23(17)26-22(30)15-28-12-10-27(11-13-28)14-19(29)16-32-24-20(25)8-5-9-21(24)31-3/h4-9,19,29H,10-16H2,1-3H3,(H,26,30)/p+1/t19-/m1/s1.
What are the key properties of 2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 463.00 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 169436622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).