2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate

C26H38N2O3 — CID 10836202

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
SMILESCOc1ccccc1N1CCN(CCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)CC1
InChIInChI=1S/C26H38N2O3/c1-25-14-20-13-21(15-25)17-26(16-20,19-25)18-24(29)31-12-11-27-7-9-28(10-8-27)22-5-3-4-6-23(22)30-2/h3-6,20-21H,7-19H2,1-2H3/t20-,21+,25?,26?
InChIKeyULSKYGFXMFRIFB-JGSRLKPESA-N
MW426.60 g/mol
LogP4.36
Rot. Bonds7

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate

2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate (PubChem CID 10836202) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
PubChem CID10836202
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
SMILESCOc1ccccc1N1CCN(CCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)CC1
InChIInChI=1S/C26H38N2O3/c1-25-14-20-13-21(15-25)17-26(16-20,19-25)18-24(29)31-12-11-27-7-9-28(10-8-27)22-5-3-4-6-23(22)30-2/h3-6,20-21H,7-19H2,1-2H3/t20-,21+,25?,26?
InChIKeyULSKYGFXMFRIFB-JGSRLKPESA-N
XLogP4.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate (CID 10836202) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate is COc1ccccc1N1CCN(CCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
The InChIKey is ULSKYGFXMFRIFB-JGSRLKPESA-N. The full InChI is InChI=1S/C26H38N2O3/c1-25-14-20-13-21(15-25)17-26(16-20,19-25)18-24(29)31-12-11-27-7-9-28(10-8-27)22-5-3-4-6-23(22)30-2/h3-6,20-21H,7-19H2,1-2H3/t20-,21+,25?,26?.
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate has a molecular weight of 426.60 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate is sourced from PubChem (CID 10836202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).