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

C27H29FN2O2 — CID 19323473

IUPAC[3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(OCc2cccc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)c2)c(C)c1
InChIInChI=1S/C27H29FN2O2/c1-20-6-11-26(21(2)16-20)32-19-23-4-3-5-24(17-23)27(31)30-14-12-29(13-15-30)18-22-7-9-25(28)10-8-22/h3-11,16-17H,12-15,18-19H2,1-2H3
InChIKeyBJLXWIDQAKIZNX-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.98
Rot. Bonds6

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

[3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19323473) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is [3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19323473
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name[3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(OCc2cccc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)c2)c(C)c1
InChIInChI=1S/C27H29FN2O2/c1-20-6-11-26(21(2)16-20)32-19-23-4-3-5-24(17-23)27(31)30-14-12-29(13-15-30)18-22-7-9-25(28)10-8-22/h3-11,16-17H,12-15,18-19H2,1-2H3
InChIKeyBJLXWIDQAKIZNX-UHFFFAOYSA-N
XLogP4.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323630
[3-[(2-methoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325253
[3-[(2,4-difluorophenoxy)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327246
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327438
(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572750
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
(3-fluorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399259
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325261
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone
CID 19333544

Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19323473) is [3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1ccc(OCc2cccc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)c2)c(C)c1.
What is the InChIKey of [3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is BJLXWIDQAKIZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-20-6-11-26(21(2)16-20)32-19-23-4-3-5-24(17-23)27(31)30-14-12-29(13-15-30)18-22-7-9-25(28)10-8-22/h3-11,16-17H,12-15,18-19H2,1-2H3.
What are the key properties of [3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
[3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 432.54 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19323473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).