2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide

C22H37N3O4 — CID 100620337

IUPAC2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCC[C@@H]1CN(CC(=O)Nc2cc(OC)cc(OC)c2)[C@@H](CC)CN1CC(C)(C)O
InChIInChI=1S/C22H37N3O4/c1-7-17-13-25(15-22(3,4)27)18(8-2)12-24(17)14-21(26)23-16-9-19(28-5)11-20(10-16)29-6/h9-11,17-18,27H,7-8,12-15H2,1-6H3,(H,23,26)/t17-,18+/m0/s1
InChIKeyAYBBIUXAAWOESG-ZWKOTPCHSA-N
MW407.56 g/mol
LogP2.59
Rot. Bonds9

About 2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide

2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 100620337) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID100620337
Molecular FormulaC22H37N3O4
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC Name2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCC[C@@H]1CN(CC(=O)Nc2cc(OC)cc(OC)c2)[C@@H](CC)CN1CC(C)(C)O
InChIInChI=1S/C22H37N3O4/c1-7-17-13-25(15-22(3,4)27)18(8-2)12-24(17)14-21(26)23-16-9-19(28-5)11-20(10-16)29-6/h9-11,17-18,27H,7-8,12-15H2,1-6H3,(H,23,26)/t17-,18+/m0/s1
InChIKeyAYBBIUXAAWOESG-ZWKOTPCHSA-N
XLogP2.59
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 95145502
N-(3,5-dimethoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 4805818
2-(tert-butylamino)-N-(3,5-dimethoxyphenyl)acetamide
CID 27150052
N-(3,5-dimethoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 104936417
N-(3,5-dimethoxyphenyl)-2-sulfanylacetamide
CID 2971820
N-(3,5-dimethoxyphenyl)-2-[3-(fluoromethyl)piperidin-1-yl]acetamide
CID 171337842
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 120759601
N-(3,5-dimethoxyphenyl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 9096790
1-(3,5-dimethoxyphenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 11943322
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 23996290
N-(3,5-dimethoxyphenyl)-2-[4-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]piperazin-1-yl]acetamide;dihydrochloride
CID 3050698
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 2708454

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide (CID 100620337) is 2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide is CC[C@@H]1CN(CC(=O)Nc2cc(OC)cc(OC)c2)[C@@H](CC)CN1CC(C)(C)O.
What is the InChIKey of 2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is AYBBIUXAAWOESG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H37N3O4/c1-7-17-13-25(15-22(3,4)27)18(8-2)12-24(17)14-21(26)23-16-9-19(28-5)11-20(10-16)29-6/h9-11,17-18,27H,7-8,12-15H2,1-6H3,(H,23,26)/t17-,18+/m0/s1.
What are the key properties of 2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 407.56 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 100620337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).