[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate

C28H39NO6 — CID 4728879

IUPAC[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC(COc2ccc(C(C)(C)C)cc2)CN2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C28H39NO6/c1-28(2,3)21-10-12-22(13-11-21)34-19-23(18-29-14-8-7-9-15-29)35-27(30)20-16-24(31-4)26(33-6)25(17-20)32-5/h10-13,16-17,23H,7-9,14-15,18-19H2,1-6H3
InChIKeyNANBITQUBQDSAI-UHFFFAOYSA-N
MW485.62 g/mol
LogP5.10
Rot. Bonds10

About [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate

[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 4728879) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID4728879
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Name[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC(COc2ccc(C(C)(C)C)cc2)CN2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C28H39NO6/c1-28(2,3)21-10-12-22(13-11-21)34-19-23(18-29-14-8-7-9-15-29)35-27(30)20-16-24(31-4)26(33-6)25(17-20)32-5/h10-13,16-17,23H,7-9,14-15,18-19H2,1-6H3
InChIKeyNANBITQUBQDSAI-UHFFFAOYSA-N
XLogP5.10
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate
CID 4728880
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 937091
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide
CID 7297778
[1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate
CID 45118244
[(2R)-1-morpholin-4-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 844388
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214278
[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28754
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743
[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3671492
[(2R)-1-pyrrolidin-1-ylpropan-2-yl] 4-methoxybenzoate
CID 848692

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate (CID 4728879) is [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC(COc2ccc(C(C)(C)C)cc2)CN2CCCCC2)cc(OC)c1OC.
What is the InChIKey of [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is NANBITQUBQDSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO6/c1-28(2,3)21-10-12-22(13-11-21)34-19-23(18-29-14-8-7-9-15-29)35-27(30)20-16-24(31-4)26(33-6)25(17-20)32-5/h10-13,16-17,23H,7-9,14-15,18-19H2,1-6H3.
What are the key properties of [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate?
[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 485.62 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 4728879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).