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

C21H26N2O4 — CID 4802592

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate
SMILESO=C(COC(=O)CNC(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O4/c24-18(23-21-9-14-6-15(10-21)8-16(7-14)11-21)13-27-19(25)12-22-20(26)17-4-2-1-3-5-17/h1-5,14-16H,6-13H2,(H,22,26)(H,23,24)
InChIKeyAFXJQHUILRALHC-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.04
Rot. Bonds6

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

[2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate (PubChem CID 4802592) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate
PubChem CID4802592
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate
SMILESO=C(COC(=O)CNC(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O4/c24-18(23-21-9-14-6-15(10-21)8-16(7-14)11-21)13-27-19(25)12-22-20(26)17-4-2-1-3-5-17/h1-5,14-16H,6-13H2,(H,22,26)(H,23,24)
InChIKeyAFXJQHUILRALHC-UHFFFAOYSA-N
XLogP2.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate (CID 4802592) is [2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate is O=C(COC(=O)CNC(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate?
The InChIKey is AFXJQHUILRALHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-18(23-21-9-14-6-15(10-21)8-16(7-14)11-21)13-27-19(25)12-22-20(26)17-4-2-1-3-5-17/h1-5,14-16H,6-13H2,(H,22,26)(H,23,24).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate?
[2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate has a molecular weight of 370.45 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate is sourced from PubChem (CID 4802592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).