[1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate

C27H45N3O7 — CID 57072379

IUPAC[1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate
SMILESCC(C)COCCOc1ccc(OCC(O)CNCCNC(=O)N2CCC(OC(=O)C(C)C)CC2)cc1
InChIInChI=1S/C27H45N3O7/c1-20(2)18-34-15-16-35-23-5-7-24(8-6-23)36-19-22(31)17-28-11-12-29-27(33)30-13-9-25(10-14-30)37-26(32)21(3)4/h5-8,20-22,25,28,31H,9-19H2,1-4H3,(H,29,33)
InChIKeyKIUMFKJFLFFOAB-UHFFFAOYSA-N
MW523.67 g/mol
LogP2.44
Rot. Bonds16

About [1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate

[1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate (PubChem CID 57072379) has the molecular formula C27H45N3O7 and a molecular weight of 523.67 g/mol. Its IUPAC name is [1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate
PubChem CID57072379
Molecular FormulaC27H45N3O7
Molecular Weight523.67 g/mol
Exact Mass523.33
IUPAC Name[1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate
SMILESCC(C)COCCOc1ccc(OCC(O)CNCCNC(=O)N2CCC(OC(=O)C(C)C)CC2)cc1
InChIInChI=1S/C27H45N3O7/c1-20(2)18-34-15-16-35-23-5-7-24(8-6-23)36-19-22(31)17-28-11-12-29-27(33)30-13-9-25(10-14-30)37-26(32)21(3)4/h5-8,20-22,25,28,31H,9-19H2,1-4H3,(H,29,33)
InChIKeyKIUMFKJFLFFOAB-UHFFFAOYSA-N
XLogP2.44
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
CID 155893558
N-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]morpholine-4-carboxamide
CID 155021513
1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea
CID 70467423
bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid
CID 91825958
4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide
CID 18173860
1-(4-methoxyphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585709
N-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-2-fluorobenzamide
CID 56597590
N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide
CID 10166207
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
CID 10302477
N-[2-[[3-[4-(2-ethoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-2-(3-hydroxyphenyl)acetamide
CID 56598706
(2R)-1-[2-(4-fluorophenoxy)ethoxy]-3-(2-methylpropylamino)propan-2-ol
CID 51895854

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate?
The IUPAC name of [1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate (CID 57072379) is [1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate.
What is the SMILES notation for [1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate?
The canonical SMILES for [1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate is CC(C)COCCOc1ccc(OCC(O)CNCCNC(=O)N2CCC(OC(=O)C(C)C)CC2)cc1.
What is the InChIKey of [1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate?
The InChIKey is KIUMFKJFLFFOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O7/c1-20(2)18-34-15-16-35-23-5-7-24(8-6-23)36-19-22(31)17-28-11-12-29-27(33)30-13-9-25(10-14-30)37-26(32)21(3)4/h5-8,20-22,25,28,31H,9-19H2,1-4H3,(H,29,33).
What are the key properties of [1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate?
[1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate has a molecular weight of 523.67 g/mol, XLogP of 2.44, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate is sourced from PubChem (CID 57072379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).