[1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate

C27H27NO3 — CID 57401340

IUPAC[1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate
SMILESO=C(OC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIInChI=1S/C27H27NO3/c29-26(18-17-21-10-3-1-4-11-21)28-19-9-14-23(20-28)31-27(30)25-16-8-7-15-24(25)22-12-5-2-6-13-22/h1-8,10-13,15-16,23H,9,14,17-20H2
InChIKeyDVAAHLXTTJERQG-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.13
Rot. Bonds6

About [1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate

[1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate (PubChem CID 57401340) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate.

Molecular Properties

Compound Name[1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate
PubChem CID57401340
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name[1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate
SMILESO=C(OC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIInChI=1S/C27H27NO3/c29-26(18-17-21-10-3-1-4-11-21)28-19-9-14-23(20-28)31-27(30)25-16-8-7-15-24(25)22-12-5-2-6-13-22/h1-8,10-13,15-16,23H,9,14,17-20H2
InChIKeyDVAAHLXTTJERQG-UHFFFAOYSA-N
XLogP5.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 65630
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3-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylpropan-1-one
CID 12017337
Elucaine
CID 32331
2-{4-[2-(Diphenylmethoxy)ethyl]piperazin-1-yl}-1-phenylethan-1-one
CID 24825334
4-[4-(Benzyloxy)piperidino]butyl benzoate
CID 9969234
4-[4-(Benzyloxy)piperidino]butyl-3-fluorobenzoate
CID 10178151
4-[4-(Benzhydryloxy)piperidino]butyl benzoate
CID 10275242
1-Methylpiperidin-3-yl 4-(tert-butyl)benzoate hydrochloride
CID 2930003
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate
CID 4073358
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 4550282

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate?
The IUPAC name of [1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate (CID 57401340) is [1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate.
What is the SMILES notation for [1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate?
The canonical SMILES for [1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate is O=C(OC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1-c1ccccc1.
What is the InChIKey of [1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate?
The InChIKey is DVAAHLXTTJERQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c29-26(18-17-21-10-3-1-4-11-21)28-19-9-14-23(20-28)31-27(30)25-16-8-7-15-24(25)22-12-5-2-6-13-22/h1-8,10-13,15-16,23H,9,14,17-20H2.
What are the key properties of [1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate?
[1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate has a molecular weight of 413.52 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate is sourced from PubChem (CID 57401340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).