[2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate

C20H25NO4 — CID 4301429

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H25NO4/c1-24-17-4-2-3-16(8-17)19(23)25-12-18(22)21-20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,21,22)
InChIKeyXXVWGGLQSLPYJA-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.94
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate

[2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate (PubChem CID 4301429) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate
PubChem CID4301429
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H25NO4/c1-24-17-4-2-3-16(8-17)19(23)25-12-18(22)21-20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,21,22)
InChIKeyXXVWGGLQSLPYJA-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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Related Compounds

[2-(1-Adamantylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 4103005
3-methoxy-N-(tricyclo[3.3.1.1~3,7~]dec-1-yl)benzamide
CID 3105416
2-[2-(1-Adamantylamino)-2-oxoethoxy]benzamide
CID 7278857
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 15944956
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate
CID 2356402
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 2391244
[1-(1-Adamantylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 4211505
[2-(1-Adamantylamino)-2-oxoethyl] benzoate
CID 4785151
[2-(1-Adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 5225981
[2-(1-Adamantylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 4803819
[2-(1-Adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 4203331
[2-(1-Adamantylamino)-2-oxoethyl] 3,4,5-triacetyloxybenzoate
CID 4424917

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate (CID 4301429) is [2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is XXVWGGLQSLPYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-24-17-4-2-3-16(8-17)19(23)25-12-18(22)21-20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,21,22).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 3-methoxybenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 3-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] 3-methoxybenzoate is sourced from PubChem (CID 4301429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).