ethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone

C34H43N3O2 — CID 176967127

IUPACethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone
SMILESCC.CC.Cc1ccc(-c2nc(C3(O)CCN(C(=O)Cc4cccc(-c5ccccc5)c4)CC3)cn2C)cc1
InChIInChI=1S/C30H31N3O2.2C2H6/c1-22-11-13-25(14-12-22)29-31-27(21-32(29)2)30(35)15-17-33(18-16-30)28(34)20-23-7-6-10-26(19-23)24-8-4-3-5-9-24;2*1-2/h3-14,19,21,35H,15-18,20H2,1-2H3;2*1-2H3
InChIKeyDWLZVTKIPSMRBP-UHFFFAOYSA-N
MW525.74 g/mol
LogP7.17
Rot. Bonds5

About ethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone

ethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone (PubChem CID 176967127) has the molecular formula C34H43N3O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is ethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone.

Molecular Properties

Compound Nameethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone
PubChem CID176967127
Molecular FormulaC34H43N3O2
Molecular Weight525.74 g/mol
Exact Mass525.34
IUPAC Nameethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone
SMILESCC.CC.Cc1ccc(-c2nc(C3(O)CCN(C(=O)Cc4cccc(-c5ccccc5)c4)CC3)cn2C)cc1
InChIInChI=1S/C30H31N3O2.2C2H6/c1-22-11-13-25(14-12-22)29-31-27(21-32(29)2)30(35)15-17-33(18-16-30)28(34)20-23-7-6-10-26(19-23)24-8-4-3-5-9-24;2*1-2/h3-14,19,21,35H,15-18,20H2,1-2H3;2*1-2H3
InChIKeyDWLZVTKIPSMRBP-UHFFFAOYSA-N
XLogP7.17
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone?
The IUPAC name of ethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone (CID 176967127) is ethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone.
What is the SMILES notation for ethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone?
The canonical SMILES for ethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone is CC.CC.Cc1ccc(-c2nc(C3(O)CCN(C(=O)Cc4cccc(-c5ccccc5)c4)CC3)cn2C)cc1.
What is the InChIKey of ethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone?
The InChIKey is DWLZVTKIPSMRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2.2C2H6/c1-22-11-13-25(14-12-22)29-31-27(21-32(29)2)30(35)15-17-33(18-16-30)28(34)20-23-7-6-10-26(19-23)24-8-4-3-5-9-24;2*1-2/h3-14,19,21,35H,15-18,20H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone?
ethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone has a molecular weight of 525.74 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-hydroxy-4-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]piperidin-1-yl]-2-(3-phenylphenyl)ethanone is sourced from PubChem (CID 176967127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).