2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one

C27H36N2O — CID 174394805

IUPAC2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one
SMILESCC(C(=O)C(C)N1CCC(c2ccccc2)CC1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C27H36N2O/c1-21(28-17-13-25(14-18-28)23-9-5-3-6-10-23)27(30)22(2)29-19-15-26(16-20-29)24-11-7-4-8-12-24/h3-12,21-22,25-26H,13-20H2,1-2H3
InChIKeyRAKJVUUVPGYXEH-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.09
Rot. Bonds6

About 2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one

2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one (PubChem CID 174394805) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is 2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one
PubChem CID174394805
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one
SMILESCC(C(=O)C(C)N1CCC(c2ccccc2)CC1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C27H36N2O/c1-21(28-17-13-25(14-18-28)23-9-5-3-6-10-23)27(30)22(2)29-19-15-26(16-20-29)24-11-7-4-8-12-24/h3-12,21-22,25-26H,13-20H2,1-2H3
InChIKeyRAKJVUUVPGYXEH-UHFFFAOYSA-N
XLogP5.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-phenyl-2-(4-phenylpiperidin-1-yl)propanamide
CID 125483089
N-(cyclohexylcarbamoyl)-2-(4-phenylpiperidin-1-yl)propanamide
CID 55544187
2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 79406550
N-(2-cyanoethyl)-N-methyl-2-(4-phenylpiperidin-1-yl)propanamide
CID 86921194
ethyl 2-(3-phenylpyrrolidin-1-yl)propanoate
CID 62070395
3-phenyl-1-propan-2-ylpyrrolidine
CID 3447557
phenyl-(4-phenylpiperidin-1-yl)methanol
CID 57150184
3-(3-phenylpyrrolidin-1-yl)butan-2-ol
CID 62133226
N,2-dimethyl-N-(4-phenylpiperidin-1-yl)propanamide
CID 67402424
2-(4-phenylpiperidin-1-yl)sulfonylpropanoic acid
CID 61457828
2-bromo-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 107905122
(2S)-2-amino-3-methyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 61165041

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one?
The IUPAC name of 2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one (CID 174394805) is 2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one.
What is the SMILES notation for 2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one?
The canonical SMILES for 2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one is CC(C(=O)C(C)N1CCC(c2ccccc2)CC1)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one?
The InChIKey is RAKJVUUVPGYXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O/c1-21(28-17-13-25(14-18-28)23-9-5-3-6-10-23)27(30)22(2)29-19-15-26(16-20-29)24-11-7-4-8-12-24/h3-12,21-22,25-26H,13-20H2,1-2H3.
What are the key properties of 2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one?
2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one has a molecular weight of 404.60 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one is sourced from PubChem (CID 174394805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).