4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one

C33H41NO2 — CID 129318589

IUPAC4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one
SMILESCCC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H41NO2/c1-4-33(2,3)29-19-17-26(18-20-29)31(35)16-11-23-34-24-21-30(22-25-34)36-32(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-10,12-15,17-20,30,32H,4,11,16,21-25H2,1-3H3
InChIKeyHPKXAPGAMCZWKF-UHFFFAOYSA-N
MW483.70 g/mol
LogP7.61
Rot. Bonds11

About 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one

4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one (PubChem CID 129318589) has the molecular formula C33H41NO2 and a molecular weight of 483.70 g/mol. Its IUPAC name is 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one.

Molecular Properties

Compound Name4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one
PubChem CID129318589
Molecular FormulaC33H41NO2
Molecular Weight483.70 g/mol
Exact Mass483.31
IUPAC Name4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one
SMILESCCC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H41NO2/c1-4-33(2,3)29-19-17-26(18-20-29)31(35)16-11-23-34-24-21-30(22-25-34)36-32(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-10,12-15,17-20,30,32H,4,11,16,21-25H2,1-3H3
InChIKeyHPKXAPGAMCZWKF-UHFFFAOYSA-N
XLogP7.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one?
The IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one (CID 129318589) is 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one.
What is the SMILES notation for 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one?
The canonical SMILES for 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one is CCC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one?
The InChIKey is HPKXAPGAMCZWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO2/c1-4-33(2,3)29-19-17-26(18-20-29)31(35)16-11-23-34-24-21-30(22-25-34)36-32(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-10,12-15,17-20,30,32H,4,11,16,21-25H2,1-3H3.
What are the key properties of 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one?
4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one has a molecular weight of 483.70 g/mol, XLogP of 7.61, 11 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-(2-methylbutan-2-yl)phenyl]butan-1-one is sourced from PubChem (CID 129318589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).