[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate

C22H29NO4 — CID 5239604

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO4/c1-26-19-4-2-15(3-5-19)6-7-23-20(24)14-27-21(25)22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,16-18H,6-14H2,1H3,(H,23,24)
InChIKeyPOTIIAUWCPKDRT-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.11
Rot. Bonds7

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 5239604) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID5239604
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO4/c1-26-19-4-2-15(3-5-19)6-7-23-20(24)14-27-21(25)22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,16-18H,6-14H2,1H3,(H,23,24)
InChIKeyPOTIIAUWCPKDRT-UHFFFAOYSA-N
XLogP3.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate (CID 5239604) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate is COc1ccc(CCNC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is POTIIAUWCPKDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-26-19-4-2-15(3-5-19)6-7-23-20(24)14-27-21(25)22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,16-18H,6-14H2,1H3,(H,23,24).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 5239604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).