3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate

C22H26NO6- — CID 22127932

IUPAC3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
SMILESCOc1cccc(OCCCOc2ccc(C3CCN(C(=O)[O-])CC3O)cc2)c1
InChIInChI=1S/C22H27NO6/c1-27-18-4-2-5-19(14-18)29-13-3-12-28-17-8-6-16(7-9-17)20-10-11-23(22(25)26)15-21(20)24/h2,4-9,14,20-21,24H,3,10-13,15H2,1H3,(H,25,26)/p-1
InChIKeyWFMOJYJPTHMWQV-UHFFFAOYSA-M
MW400.45 g/mol
LogP2.04
Rot. Bonds8

About 3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate

3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 22127932) has the molecular formula C22H26NO6- and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
PubChem CID22127932
Molecular FormulaC22H26NO6-
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
SMILESCOc1cccc(OCCCOc2ccc(C3CCN(C(=O)[O-])CC3O)cc2)c1
InChIInChI=1S/C22H27NO6/c1-27-18-4-2-5-19(14-18)29-13-3-12-28-17-8-6-16(7-9-17)20-10-11-23(22(25)26)15-21(20)24/h2,4-9,14,20-21,24H,3,10-13,15H2,1H3,(H,25,26)/p-1
InChIKeyWFMOJYJPTHMWQV-UHFFFAOYSA-M
XLogP2.04
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 50966679
3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
CID 22127310
3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid
CID 22127935
tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
CID 91322053
1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one
CID 50983338
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
4-[4-(3-ethoxy-3-oxopropyl)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 22128528
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127405
3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 22128208
tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566636
1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 155499186
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128128

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of 3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate (CID 22127932) is 3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for 3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for 3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate is COc1cccc(OCCCOc2ccc(C3CCN(C(=O)[O-])CC3O)cc2)c1.
What is the InChIKey of 3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is WFMOJYJPTHMWQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27NO6/c1-27-18-4-2-5-19(14-18)29-13-3-12-28-17-8-6-16(7-9-17)20-10-11-23(22(25)26)15-21(20)24/h2,4-9,14,20-21,24H,3,10-13,15H2,1H3,(H,25,26)/p-1.
What are the key properties of 3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate?
3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22127932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).