[2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate

C20H25NO4 — CID 4876909

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO4/c1-24-17-5-3-2-4-16(17)19(23)25-12-18(22)21-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15H,6-12H2,1H3,(H,21,22)
InChIKeyYNJGHYCNQYGMOG-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.94
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate

[2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate (PubChem CID 4876909) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate
PubChem CID4876909
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO4/c1-24-17-5-3-2-4-16(17)19(23)25-12-18(22)21-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15H,6-12H2,1H3,(H,21,22)
InChIKeyYNJGHYCNQYGMOG-UHFFFAOYSA-N
XLogP2.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate (CID 4876909) is [2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate is COc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate?
The InChIKey is YNJGHYCNQYGMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-24-17-5-3-2-4-16(17)19(23)25-12-18(22)21-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15H,6-12H2,1H3,(H,21,22).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate has a molecular weight of 343.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2-methoxybenzoate is sourced from PubChem (CID 4876909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).