2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone

C30H41N3O3 — CID 142220141

IUPAC2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(O)cc3)CC2C(C)(C)C)CC1
InChIInChI=1S/C30H41N3O3/c1-22(34)31-16-14-23(15-17-31)20-28(36)33-19-18-32(21-27(33)30(2,3)4)29(24-8-6-5-7-9-24)25-10-12-26(35)13-11-25/h5-13,23,27,29,35H,14-21H2,1-4H3
InChIKeyVZDCTEDUAWGLME-UHFFFAOYSA-N
MW491.68 g/mol
LogP4.69
Rot. Bonds5

About 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone (PubChem CID 142220141) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
PubChem CID142220141
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(O)cc3)CC2C(C)(C)C)CC1
InChIInChI=1S/C30H41N3O3/c1-22(34)31-16-14-23(15-17-31)20-28(36)33-19-18-32(21-27(33)30(2,3)4)29(24-8-6-5-7-9-24)25-10-12-26(35)13-11-25/h5-13,23,27,29,35H,14-21H2,1-4H3
InChIKeyVZDCTEDUAWGLME-UHFFFAOYSA-N
XLogP4.69
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3-ethoxy-4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220236
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 20794437
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 159326700
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone
CID 142219796
2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220252
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058914
4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10230784
4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 20794826
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058801
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 158308741
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 162042863

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone (CID 142220141) is 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(O)cc3)CC2C(C)(C)C)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone?
The InChIKey is VZDCTEDUAWGLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-22(34)31-16-14-23(15-17-31)20-28(36)33-19-18-32(21-27(33)30(2,3)4)29(24-8-6-5-7-9-24)25-10-12-26(35)13-11-25/h5-13,23,27,29,35H,14-21H2,1-4H3.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone?
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone has a molecular weight of 491.68 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142220141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).