ethane;(4-phenylpiperidin-3-yl) benzoate

C20H25NO2 — CID 90732445

IUPACethane;(4-phenylpiperidin-3-yl) benzoate
SMILESCC.O=C(OC1CNCCC1c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2.C2H6/c20-18(15-9-5-2-6-10-15)21-17-13-19-12-11-16(17)14-7-3-1-4-8-14;1-2/h1-10,16-17,19H,11-13H2;1-2H3
InChIKeyRCNMQOLFNKUOMJ-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.02
Rot. Bonds3

About ethane;(4-phenylpiperidin-3-yl) benzoate

ethane;(4-phenylpiperidin-3-yl) benzoate (PubChem CID 90732445) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethane;(4-phenylpiperidin-3-yl) benzoate.

Molecular Properties

Compound Nameethane;(4-phenylpiperidin-3-yl) benzoate
PubChem CID90732445
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nameethane;(4-phenylpiperidin-3-yl) benzoate
SMILESCC.O=C(OC1CNCCC1c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2.C2H6/c20-18(15-9-5-2-6-10-15)21-17-13-19-12-11-16(17)14-7-3-1-4-8-14;1-2/h1-10,16-17,19H,11-13H2;1-2H3
InChIKeyRCNMQOLFNKUOMJ-UHFFFAOYSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate
CID 59674874
[(3R,4R)-4-phenylpiperidin-3-yl] acetate
CID 59674879
[(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 59674872
[(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 142245581
[(3R,4S)-4-propylpiperidin-3-yl] benzoate
CID 10681954
[4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate
CID 139787567
[(3R)-4-(3-methylphenyl)piperidin-3-yl] 2-methoxybenzoate
CID 142245480
[(3R,4R)-4-phenyloxolan-3-yl] benzoate
CID 126600996
[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate
CID 11005266
(4R)-3-methyl-4-phenylpiperidine
CID 142163683
methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene
CID 174397755
methyl 2-hydroxy-2-(4-phenylpiperidin-3-yl)acetate
CID 70454671

Frequently Asked Questions

What is the IUPAC name of ethane;(4-phenylpiperidin-3-yl) benzoate?
The IUPAC name of ethane;(4-phenylpiperidin-3-yl) benzoate (CID 90732445) is ethane;(4-phenylpiperidin-3-yl) benzoate.
What is the SMILES notation for ethane;(4-phenylpiperidin-3-yl) benzoate?
The canonical SMILES for ethane;(4-phenylpiperidin-3-yl) benzoate is CC.O=C(OC1CNCCC1c1ccccc1)c1ccccc1.
What is the InChIKey of ethane;(4-phenylpiperidin-3-yl) benzoate?
The InChIKey is RCNMQOLFNKUOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2.C2H6/c20-18(15-9-5-2-6-10-15)21-17-13-19-12-11-16(17)14-7-3-1-4-8-14;1-2/h1-10,16-17,19H,11-13H2;1-2H3.
What are the key properties of ethane;(4-phenylpiperidin-3-yl) benzoate?
ethane;(4-phenylpiperidin-3-yl) benzoate has a molecular weight of 311.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-phenylpiperidin-3-yl) benzoate is sourced from PubChem (CID 90732445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).