[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate

C27H37NO5 — CID 4728880

IUPAC[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(COc2ccc(C(C)(C)C)cc2)CN2CCCCC2)cc1OC
InChIInChI=1S/C27H37NO5/c1-27(2,3)21-10-12-22(13-11-21)32-19-23(18-28-15-7-6-8-16-28)33-26(29)20-9-14-24(30-4)25(17-20)31-5/h9-14,17,23H,6-8,15-16,18-19H2,1-5H3
InChIKeyDQFKDARNYNEYRO-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.09
Rot. Bonds9

About [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate

[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate (PubChem CID 4728880) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate
PubChem CID4728880
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(COc2ccc(C(C)(C)C)cc2)CN2CCCCC2)cc1OC
InChIInChI=1S/C27H37NO5/c1-27(2,3)21-10-12-22(13-11-21)32-19-23(18-28-15-7-6-8-16-28)33-26(29)20-9-14-24(30-4)25(17-20)31-5/h9-14,17,23H,6-8,15-16,18-19H2,1-5H3
InChIKeyDQFKDARNYNEYRO-UHFFFAOYSA-N
XLogP5.09
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate with MolForge

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Related Compounds

[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 4728879
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
1-morpholin-4-ylpropan-2-yl 3,4-dimethoxybenzoate chloride
CID 53312685
[1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-yl] 3,4-dimethoxybenzoate
CID 4728885
[(2R)-1-pyrrolidin-1-ylpropan-2-yl] 4-methoxybenzoate
CID 848692
1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone
CID 82037445
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 937091
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994
[4-[2-[4-(3,4-dimethoxybenzoyl)oxyphenyl]butan-2-yl]phenyl] 3,4-dimethoxybenzoate
CID 3098065
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate (CID 4728880) is [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC(COc2ccc(C(C)(C)C)cc2)CN2CCCCC2)cc1OC.
What is the InChIKey of [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is DQFKDARNYNEYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-27(2,3)21-10-12-22(13-11-21)32-19-23(18-28-15-7-6-8-16-28)33-26(29)20-9-14-24(30-4)25(17-20)31-5/h9-14,17,23H,6-8,15-16,18-19H2,1-5H3.
What are the key properties of [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate?
[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 455.60 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 4728880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).