[2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate

C22H29NO6 — CID 4203331

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC
InChIInChI=1S/C22H29NO6/c1-26-17-7-16(8-18(27-2)20(17)28-3)21(25)29-12-19(24)23-22-9-13-4-14(10-22)6-15(5-13)11-22/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,23,24)
InChIKeyXUVCQGODKJRBOG-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.95
Rot. Bonds7

About [2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate

[2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate (PubChem CID 4203331) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
PubChem CID4203331
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC
InChIInChI=1S/C22H29NO6/c1-26-17-7-16(8-18(27-2)20(17)28-3)21(25)29-12-19(24)23-22-9-13-4-14(10-22)6-15(5-13)11-22/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,23,24)
InChIKeyXUVCQGODKJRBOG-UHFFFAOYSA-N
XLogP2.95
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-Adamantylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 4374201
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 24685868
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate
CID 2376888
[2-(Cyclohexanecarbonylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2485092
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 2997691
[2-[2-(3,4-Diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 3607178
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3,4-dimethoxybenzoate
CID 4344800
[2-(4-Benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013493
[1-Oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 3,4-dimethoxybenzoate
CID 16228986
N-(1-adamantyl)-3,4,5-trimethoxybenzamide
CID 2834613
[2-(Cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2086139
[2-(Cyclopentylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 3302640

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate (CID 4203331) is [2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is XUVCQGODKJRBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-26-17-7-16(8-18(27-2)20(17)28-3)21(25)29-12-19(24)23-22-9-13-4-14(10-22)6-15(5-13)11-22/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,23,24).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 403.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 4203331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).