4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one

C31H37NO2 — CID 3062425

IUPAC4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one
SMILESCC(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H37NO2/c1-24(2)25-15-17-26(18-16-25)30(33)14-9-21-32-22-19-29(20-23-32)34-31(27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,24,29,31H,9,14,19-23H2,1-2H3
InChIKeyIPRBGNAVZDURLR-UHFFFAOYSA-N
MW455.64 g/mol
LogP7.04
Rot. Bonds10

About 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one

4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one (PubChem CID 3062425) has the molecular formula C31H37NO2 and a molecular weight of 455.64 g/mol. Its IUPAC name is 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one
PubChem CID3062425
Molecular FormulaC31H37NO2
Molecular Weight455.64 g/mol
Exact Mass455.28
IUPAC Name4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one
SMILESCC(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H37NO2/c1-24(2)25-15-17-26(18-16-25)30(33)14-9-21-32-22-19-29(20-23-32)34-31(27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,24,29,31H,9,14,19-23H2,1-2H3
InChIKeyIPRBGNAVZDURLR-UHFFFAOYSA-N
XLogP7.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ebastine
CID 3191
Eprazinone
CID 3245
Carebastine
CID 65820
Eprazinone Hydrochloride
CID 73356
4'-tert-Butyl-4-(4-(hydroxybenzhydryl)piperidino)butyrophenone
CID 39380
3-{4-[2-(Diphenylmethoxy)ethyl]piperazin-1-yl}-1-phenylpropan-1-one
CID 10693838
4-(4-(Hydroxydiphenylmethyl)piperidin-1-yl)-1-(4-propylphenyl)butan-1-one
CID 11641076
3-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylpropan-1-one
CID 12017337
Benzoic acid 1-isopropyl-2,5-dimethyl-piperidin-4-yl ester
CID 586831
2-{4-[2-(Diphenylmethoxy)ethyl]piperazin-1-yl}-1-phenylethan-1-one
CID 24825334
4-[4-(Benzyloxy)piperidino]butyl benzoate
CID 9969234
4-[4-(Benzhydryloxy)piperidino]butyl benzoate
CID 10275242

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one?
The IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one (CID 3062425) is 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one.
What is the SMILES notation for 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one?
The canonical SMILES for 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one is CC(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one?
The InChIKey is IPRBGNAVZDURLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO2/c1-24(2)25-15-17-26(18-16-25)30(33)14-9-21-32-22-19-29(20-23-32)34-31(27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,24,29,31H,9,14,19-23H2,1-2H3.
What are the key properties of 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one?
4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one has a molecular weight of 455.64 g/mol, XLogP of 7.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-propan-2-ylphenyl)butan-1-one is sourced from PubChem (CID 3062425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).