2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate

C24H34N2O3 — CID 11795179

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate
SMILESCOc1ccccc1N1CCN(CCOC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H34N2O3/c1-28-22-5-3-2-4-21(22)26-8-6-25(7-9-26)10-11-29-23(27)24-15-18-12-19(16-24)14-20(13-18)17-24/h2-5,18-20H,6-17H2,1H3
InChIKeyBPSSGQHWKWKLTE-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.58
Rot. Bonds6

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate

2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate (PubChem CID 11795179) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate
PubChem CID11795179
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate
SMILESCOc1ccccc1N1CCN(CCOC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H34N2O3/c1-28-22-5-3-2-4-21(22)26-8-6-25(7-9-26)10-11-29-23(27)24-15-18-12-19(16-24)14-20(13-18)17-24/h2-5,18-20H,6-17H2,1H3
InChIKeyBPSSGQHWKWKLTE-UHFFFAOYSA-N
XLogP3.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.58
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 adamantane-1-carboxylate?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate (CID 11795179) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate is COc1ccccc1N1CCN(CCOC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate?
The InChIKey is BPSSGQHWKWKLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-28-22-5-3-2-4-21(22)26-8-6-25(7-9-26)10-11-29-23(27)24-15-18-12-19(16-24)14-20(13-18)17-24/h2-5,18-20H,6-17H2,1H3.
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate?
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 3.58, 6 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 adamantane-1-carboxylate is sourced from PubChem (CID 11795179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).