1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one

C36H37N3O2 — CID 53386258

IUPAC1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one
SMILESO=C(CN1CCCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C36H37N3O2/c40-33(37-24-26-38(27-25-37)34(29-14-5-1-6-15-29)30-16-7-2-8-17-30)28-39-23-13-22-36(35(39)41,31-18-9-3-10-19-31)32-20-11-4-12-21-32/h1-12,14-21,34H,13,22-28H2
InChIKeyZUIDVYFPBJVTSC-UHFFFAOYSA-N
MW543.71 g/mol
LogP5.53
Rot. Bonds7

About 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one

1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one (PubChem CID 53386258) has the molecular formula C36H37N3O2 and a molecular weight of 543.71 g/mol. Its IUPAC name is 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one.

Molecular Properties

Compound Name1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one
PubChem CID53386258
Molecular FormulaC36H37N3O2
Molecular Weight543.71 g/mol
Exact Mass543.29
IUPAC Name1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one
SMILESO=C(CN1CCCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C36H37N3O2/c40-33(37-24-26-38(27-25-37)34(29-14-5-1-6-15-29)30-16-7-2-8-17-30)28-39-23-13-22-36(35(39)41,31-18-9-3-10-19-31)32-20-11-4-12-21-32/h1-12,14-21,34H,13,22-28H2
InChIKeyZUIDVYFPBJVTSC-UHFFFAOYSA-N
XLogP5.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one
CID 67357691
(5S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 31482275
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 24542027
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one
CID 67447183
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
(1-aminocyclopentyl)-(4-benzhydrylpiperazin-1-yl)methanone
CID 119826679
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1-[4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 69378792

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one?
The IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one (CID 53386258) is 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one.
What is the SMILES notation for 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one?
The canonical SMILES for 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one is O=C(CN1CCCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one?
The InChIKey is ZUIDVYFPBJVTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O2/c40-33(37-24-26-38(27-25-37)34(29-14-5-1-6-15-29)30-16-7-2-8-17-30)28-39-23-13-22-36(35(39)41,31-18-9-3-10-19-31)32-20-11-4-12-21-32/h1-12,14-21,34H,13,22-28H2.
What are the key properties of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one?
1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one has a molecular weight of 543.71 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpiperidin-2-one is sourced from PubChem (CID 53386258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).