1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone

C28H39N3O2 — CID 142220136

IUPAC1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCOCC1CN(C(c2ccc(C)cc2)c2ccc(C)cc2)CCN1C(=O)CC1CCNCC1
InChIInChI=1S/C28H39N3O2/c1-21-4-8-24(9-5-21)28(25-10-6-22(2)7-11-25)30-16-17-31(26(19-30)20-33-3)27(32)18-23-12-14-29-15-13-23/h4-11,23,26,28-29H,12-20H2,1-3H3
InChIKeyDTHVEDCHRQHYSN-UHFFFAOYSA-N
MW449.64 g/mol
LogP3.94
Rot. Bonds7

About 1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone

1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 142220136) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone
PubChem CID142220136
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCOCC1CN(C(c2ccc(C)cc2)c2ccc(C)cc2)CCN1C(=O)CC1CCNCC1
InChIInChI=1S/C28H39N3O2/c1-21-4-8-24(9-5-21)28(25-10-6-22(2)7-11-25)30-16-17-31(26(19-30)20-33-3)27(32)18-23-12-14-29-15-13-23/h4-11,23,26,28-29H,12-20H2,1-3H3
InChIKeyDTHVEDCHRQHYSN-UHFFFAOYSA-N
XLogP3.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794499
tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 142220073
1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794448
2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142219771
2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-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-sulfane
CID 160930406
1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 142220142
1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 142220257
2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone
CID 157267638
1-(2-ethylpyrrolidin-1-yl)-2-piperidin-4-ylethanone
CID 60974700
4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10230784
1-[3-(methoxymethyl)morpholin-4-yl]-2-(4-methylphenyl)ethanone
CID 112537756
4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 142219945

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone (CID 142220136) is 1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone is COCC1CN(C(c2ccc(C)cc2)c2ccc(C)cc2)CCN1C(=O)CC1CCNCC1.
What is the InChIKey of 1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone?
The InChIKey is DTHVEDCHRQHYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-21-4-8-24(9-5-21)28(25-10-6-22(2)7-11-25)30-16-17-31(26(19-30)20-33-3)27(32)18-23-12-14-29-15-13-23/h4-11,23,26,28-29H,12-20H2,1-3H3.
What are the key properties of 1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone?
1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 449.64 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 142220136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).