(2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate

C23H29NO2 — CID 2868081

IUPAC(2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate
SMILESCC(C)N1CC(C)C(OC(=O)c2ccccc2)(c2ccccc2)CC1C
InChIInChI=1S/C23H29NO2/c1-17(2)24-16-18(3)23(15-19(24)4,21-13-9-6-10-14-21)26-22(25)20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3
InChIKeyISISUCXOWWQKPO-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.88
Rot. Bonds4

About (2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate

(2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate (PubChem CID 2868081) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate.

Molecular Properties

Compound Name(2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate
PubChem CID2868081
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate
SMILESCC(C)N1CC(C)C(OC(=O)c2ccccc2)(c2ccccc2)CC1C
InChIInChI=1S/C23H29NO2/c1-17(2)24-16-18(3)23(15-19(24)4,21-13-9-6-10-14-21)26-22(25)20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3
InChIKeyISISUCXOWWQKPO-UHFFFAOYSA-N
XLogP4.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methyl-1-phenylcyclobutyl) benzoate
CID 57296364
[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate
CID 7071864
[(2R,4R,5R)-2,5-dimethyl-1-propan-2-ylpiperidin-4-yl] benzoate
CID 685743
(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 586831
[(5R)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 23765182
[(5S)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 6618334
[(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 40529228
[(2R,4R,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 27573473
[(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate
CID 744308
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate
CID 3049045
(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate
CID 70147210
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride
CID 3049044

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate?
The IUPAC name of (2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate (CID 2868081) is (2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate.
What is the SMILES notation for (2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate?
The canonical SMILES for (2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate is CC(C)N1CC(C)C(OC(=O)c2ccccc2)(c2ccccc2)CC1C.
What is the InChIKey of (2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate?
The InChIKey is ISISUCXOWWQKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-17(2)24-16-18(3)23(15-19(24)4,21-13-9-6-10-14-21)26-22(25)20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3.
What are the key properties of (2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate?
(2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate has a molecular weight of 351.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate is sourced from PubChem (CID 2868081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).