[4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone

C28H32N2O3 — CID 19323232

IUPAC[4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3ccc(COc4c(C)cccc4C)cc3)CC2)c1
InChIInChI=1S/C28H32N2O3/c1-21-6-4-7-22(2)27(21)33-20-23-10-12-25(13-11-23)28(31)30-16-14-29(15-17-30)19-24-8-5-9-26(18-24)32-3/h4-13,18H,14-17,19-20H2,1-3H3
InChIKeyDJWRCSAPWCYFPL-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.85
Rot. Bonds7

About [4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone

[4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19323232) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is [4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19323232
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name[4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3ccc(COc4c(C)cccc4C)cc3)CC2)c1
InChIInChI=1S/C28H32N2O3/c1-21-6-4-7-22(2)27(21)33-20-23-10-12-25(13-11-23)28(31)30-16-14-29(15-17-30)19-24-8-5-9-26(18-24)32-3/h4-13,18H,14-17,19-20H2,1-3H3
InChIKeyDJWRCSAPWCYFPL-UHFFFAOYSA-N
XLogP4.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323221
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2,6-dimethylphenoxy)methyl]phenyl]methanone
CID 19295139
[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19488654
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
[4-[(4-methoxyphenoxy)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325642
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498822
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
CID 19297363
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 166400929
[2-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 19323262

Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 19323232) is [4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1cccc(CN2CCN(C(=O)c3ccc(COc4c(C)cccc4C)cc3)CC2)c1.
What is the InChIKey of [4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is DJWRCSAPWCYFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-21-6-4-7-22(2)27(21)33-20-23-10-12-25(13-11-23)28(31)30-16-14-29(15-17-30)19-24-8-5-9-26(18-24)32-3/h4-13,18H,14-17,19-20H2,1-3H3.
What are the key properties of [4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19323232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).