[1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate

C23H28N2O3 — CID 18656723

IUPAC[1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CC/C(=N\O)c2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c1-2-22(26)28-23(20-11-7-4-8-12-20)14-17-25(18-15-23)16-13-21(24-27)19-9-5-3-6-10-19/h3-12,27H,2,13-18H2,1H3/b24-21+
InChIKeyRJAQPUQNUDVKOX-DARPEHSRSA-N
MW380.49 g/mol
LogP4.20
Rot. Bonds7

About [1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate

[1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate (PubChem CID 18656723) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is [1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate.

Molecular Properties

Compound Name[1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate
PubChem CID18656723
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name[1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CC/C(=N\O)c2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c1-2-22(26)28-23(20-11-7-4-8-12-20)14-17-25(18-15-23)16-13-21(24-27)19-9-5-3-6-10-19/h3-12,27H,2,13-18H2,1H3/b24-21+
InChIKeyRJAQPUQNUDVKOX-DARPEHSRSA-N
XLogP4.20
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate
CID 3075799
[1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate
CID 3050172
(1,2-dimethyl-4-phenylpiperidin-4-yl) propanoate
CID 4741130
(1-methyl-4-phenylpiperidin-4-yl) butanoate;hydrochloride
CID 21125426
[1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride
CID 3075794
(1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate
CID 3048607
(1-methyl-4-phenyl-2-propylpiperidin-4-yl) propanoate;hydrochloride
CID 24843033
(1-butyl-4-pyridin-2-ylpiperidin-4-yl) propanoate
CID 3048605
[1-[2-[1-[3-(3,4-dichlorophenyl)benzoyl]piperidin-3-yl]oxyethyl]-4-phenylpiperidin-4-yl] propanoate
CID 67740698
N-[1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]hydroxylamine
CID 73125691
(1,3,3-trimethyl-4-phenylpiperidin-4-yl) propanoate
CID 21120815
methyl 4-(4-hydroxy-4-phenylpiperidin-1-yl)butanoate
CID 122138914

Frequently Asked Questions

What is the IUPAC name of [1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate?
The IUPAC name of [1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate (CID 18656723) is [1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate.
What is the SMILES notation for [1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate?
The canonical SMILES for [1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate is CCC(=O)OC1(c2ccccc2)CCN(CC/C(=N\O)c2ccccc2)CC1.
What is the InChIKey of [1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate?
The InChIKey is RJAQPUQNUDVKOX-DARPEHSRSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-2-22(26)28-23(20-11-7-4-8-12-20)14-17-25(18-15-23)16-13-21(24-27)19-9-5-3-6-10-19/h3-12,27H,2,13-18H2,1H3/b24-21+.
What are the key properties of [1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate?
[1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate has a molecular weight of 380.49 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate is sourced from PubChem (CID 18656723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).