prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate

C28H31N3O3 — CID 169272852

IUPACprop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate
SMILESC=CCOC(=O)c1ccc(N2CCN(Cc3ccc(-c4cncc(O)c4)cc3CC)CC2)cc1
InChIInChI=1S/C28H31N3O3/c1-3-15-34-28(33)22-7-9-26(10-8-22)31-13-11-30(12-14-31)20-24-6-5-23(16-21(24)4-2)25-17-27(32)19-29-18-25/h3,5-10,16-19,32H,1,4,11-15,20H2,2H3
InChIKeyAQPHZVVKPRAXLW-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.68
Rot. Bonds8

About prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate

prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate (PubChem CID 169272852) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate
PubChem CID169272852
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Nameprop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate
SMILESC=CCOC(=O)c1ccc(N2CCN(Cc3ccc(-c4cncc(O)c4)cc3CC)CC2)cc1
InChIInChI=1S/C28H31N3O3/c1-3-15-34-28(33)22-7-9-26(10-8-22)31-13-11-30(12-14-31)20-24-6-5-23(16-21(24)4-2)25-17-27(32)19-29-18-25/h3,5-10,16-19,32H,1,4,11-15,20H2,2H3
InChIKeyAQPHZVVKPRAXLW-UHFFFAOYSA-N
XLogP4.68
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272776
N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271290
prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 169272411
6-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 169273232
4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271924
N-tert-butylsulfonyl-4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272582
4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169272121
4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 169272498
tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate
CID 169272503
4-[4-[[4-(5-hydroxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064555
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate?
The IUPAC name of prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate (CID 169272852) is prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate?
The canonical SMILES for prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate is C=CCOC(=O)c1ccc(N2CCN(Cc3ccc(-c4cncc(O)c4)cc3CC)CC2)cc1.
What is the InChIKey of prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate?
The InChIKey is AQPHZVVKPRAXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-3-15-34-28(33)22-7-9-26(10-8-22)31-13-11-30(12-14-31)20-24-6-5-23(16-21(24)4-2)25-17-27(32)19-29-18-25/h3,5-10,16-19,32H,1,4,11-15,20H2,2H3.
What are the key properties of prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate?
prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate has a molecular weight of 457.57 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 169272852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).