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

C22H29NO6 — CID 4575123

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)c1OC
InChIInChI=1S/C22H29NO6/c1-26-17-5-4-16(19(27-2)20(17)28-3)21(25)29-12-18(24)23-22-9-13-6-14(10-22)8-15(7-13)11-22/h4-5,13-15H,6-12H2,1-3H3,(H,23,24)
InChIKeyBOOUEZMCXKISIQ-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.95
Rot. Bonds7

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

[2-(1-adamantylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 4575123) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID4575123
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)c1OC
InChIInChI=1S/C22H29NO6/c1-26-17-5-4-16(19(27-2)20(17)28-3)21(25)29-12-18(24)23-22-9-13-6-14(10-22)8-15(7-13)11-22/h4-5,13-15H,6-12H2,1-3H3,(H,23,24)
InChIKeyBOOUEZMCXKISIQ-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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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 4575123) is [2-(1-adamantylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)c1OC.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is BOOUEZMCXKISIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-26-17-5-4-16(19(27-2)20(17)28-3)21(25)29-12-18(24)23-22-9-13-6-14(10-22)8-15(7-13)11-22/h4-5,13-15H,6-12H2,1-3H3,(H,23,24).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 2,3,4-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] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 4575123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).