[1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate

C28H41NO6 — CID 4728885

IUPAC[1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(COCCC23CC4CC(CC(C4)C2)C3)CN2CCOCC2)cc1OC
InChIInChI=1S/C28H41NO6/c1-31-25-4-3-23(14-26(25)32-2)27(30)35-24(18-29-6-9-33-10-7-29)19-34-8-5-28-15-20-11-21(16-28)13-22(12-20)17-28/h3-4,14,20-22,24H,5-13,15-19H2,1-2H3
InChIKeyGIRXEVQVMKSWIG-UHFFFAOYSA-N
MW487.64 g/mol
LogP4.18
Rot. Bonds11

About [1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate

[1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate (PubChem CID 4728885) has the molecular formula C28H41NO6 and a molecular weight of 487.64 g/mol. Its IUPAC name is [1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate
PubChem CID4728885
Molecular FormulaC28H41NO6
Molecular Weight487.64 g/mol
Exact Mass487.29
IUPAC Name[1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(COCCC23CC4CC(CC(C4)C2)C3)CN2CCOCC2)cc1OC
InChIInChI=1S/C28H41NO6/c1-31-25-4-3-23(14-26(25)32-2)27(30)35-24(18-29-6-9-33-10-7-29)19-34-8-5-28-15-20-11-21(16-28)13-22(12-20)17-28/h3-4,14,20-22,24H,5-13,15-19H2,1-2H3
InChIKeyGIRXEVQVMKSWIG-UHFFFAOYSA-N
XLogP4.18
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-morpholin-4-ylpropan-2-yl 3,4-dimethoxybenzoate chloride
CID 53312685
hydron;2-morpholin-4-ylethyl 3,4-dimethoxybenzoate;chloride
CID 660605
[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate
CID 4728880
(1-morpholin-4-yl-3-phenylmethoxypropan-2-yl) benzoate
CID 14592484
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2856044
(2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070606
1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 4258046
methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate
CID 9450030
[(2R)-1-morpholin-4-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 844388
1-[(3,4-dimethoxyphenyl)methoxy]-3-morpholin-4-ylpropan-2-ol
CID 2769761
methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate
CID 35964734

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate (CID 4728885) is [1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC(COCCC23CC4CC(CC(C4)C2)C3)CN2CCOCC2)cc1OC.
What is the InChIKey of [1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is GIRXEVQVMKSWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO6/c1-31-25-4-3-23(14-26(25)32-2)27(30)35-24(18-29-6-9-33-10-7-29)19-34-8-5-28-15-20-11-21(16-28)13-22(12-20)17-28/h3-4,14,20-22,24H,5-13,15-19H2,1-2H3.
What are the key properties of [1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate?
[1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 487.64 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 4728885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).