bis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone)

C66H104N8O6 — CID 158963906

IUPACbis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone)
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1C(C)(C)C.COc1cc(N2CCN(C(C)=O)CC2)ccc1C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1C(C)(C)C
InChIInChI=1S/2C17H26N2O2.2C16H26N2O/c2*1-13(20)18-8-10-19(11-9-18)14-6-7-15(17(2,3)4)16(12-14)21-5;2*1-16(2,3)14-7-6-13(12-15(14)19-5)18-10-8-17(4)9-11-18/h2*6-7,12H,8-11H2,1-5H3;2*6-7,12H,8-11H2,1-5H3
InChIKeyJMYOIMAOTSGPNF-UHFFFAOYSA-N
MW1105.61 g/mol
LogP10.81
Rot. Bonds8

About bis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone)

bis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone) (PubChem CID 158963906) has the molecular formula C66H104N8O6 and a molecular weight of 1105.61 g/mol. Its IUPAC name is bis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone).

Molecular Properties

Compound Namebis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone)
PubChem CID158963906
Molecular FormulaC66H104N8O6
Molecular Weight1105.61 g/mol
Exact Mass1104.81
IUPAC Namebis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone)
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1C(C)(C)C.COc1cc(N2CCN(C(C)=O)CC2)ccc1C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1C(C)(C)C
InChIInChI=1S/2C17H26N2O2.2C16H26N2O/c2*1-13(20)18-8-10-19(11-9-18)14-6-7-15(17(2,3)4)16(12-14)21-5;2*1-16(2,3)14-7-6-13(12-15(14)19-5)18-10-8-17(4)9-11-18/h2*6-7,12H,8-11H2,1-5H3;2*6-7,12H,8-11H2,1-5H3
InChIKeyJMYOIMAOTSGPNF-UHFFFAOYSA-N
XLogP10.81
TPSA96.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.61
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone
CID 90274779
1-[4-(Diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 68521202
1-[2-Fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 174312105
N-[3-methoxy-4-[2-methoxy-4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]phenyl]-4-methylpiperazine-1-carboxamide
CID 236657
7-(Diethylamino)-4,4-bis[4-(dimethylamino)phenyl]-3-phenyl-1,3-benzoxazin-2-one
CID 20369087
3-Benzyl-7-(diethylamino)-4,4-bis[4-(dimethylamino)phenyl]-1,3-benzoxazin-2-one
CID 20370236
3-Cyclohexyl-7-(diethylamino)-4,4-bis[4-(dimethylamino)phenyl]-1,3-benzoxazin-2-one
CID 20370244
Tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 22223350
4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline
CID 22674937
(2R,3R)-2-benzhydryl-N-(3-methoxyphenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 53695176
N,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline
CID 54018012
4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline
CID 54022043

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone)?
The IUPAC name of bis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone) (CID 158963906) is bis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone).
What is the SMILES notation for bis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone)?
The canonical SMILES for bis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone) is COc1cc(N2CCN(C(C)=O)CC2)ccc1C(C)(C)C.COc1cc(N2CCN(C(C)=O)CC2)ccc1C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1C(C)(C)C.
What is the InChIKey of bis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone)?
The InChIKey is JMYOIMAOTSGPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H26N2O2.2C16H26N2O/c2*1-13(20)18-8-10-19(11-9-18)14-6-7-15(17(2,3)4)16(12-14)21-5;2*1-16(2,3)14-7-6-13(12-15(14)19-5)18-10-8-17(4)9-11-18/h2*6-7,12H,8-11H2,1-5H3;2*6-7,12H,8-11H2,1-5H3.
What are the key properties of bis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone)?
bis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone) has a molecular weight of 1105.61 g/mol, XLogP of 10.81, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-tert-butyl-3-methoxyphenyl)-4-methylpiperazine);bis(1-[4-(4-tert-butyl-3-methoxyphenyl)piperazin-1-yl]ethanone) is sourced from PubChem (CID 158963906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).