[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone

C29H32Cl2N2O2 — CID 19296973

IUPAC[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(OCc2cccc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2)cc1
InChIInChI=1S/C29H32Cl2N2O2/c1-29(2,3)24-8-11-26(12-9-24)35-20-21-5-4-6-22(17-21)28(34)33-15-13-32(14-16-33)19-23-7-10-25(30)18-27(23)31/h4-12,17-18H,13-16,19-20H2,1-3H3
InChIKeyCUMKWMGCXYCKEX-UHFFFAOYSA-N
MW511.49 g/mol
LogP6.83
Rot. Bonds6

About [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone

[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19296973) has the molecular formula C29H32Cl2N2O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19296973
Molecular FormulaC29H32Cl2N2O2
Molecular Weight511.49 g/mol
Exact Mass510.18
IUPAC Name[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(OCc2cccc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2)cc1
InChIInChI=1S/C29H32Cl2N2O2/c1-29(2,3)24-8-11-26(12-9-24)35-20-21-5-4-6-22(17-21)28(34)33-15-13-32(14-16-33)19-23-7-10-25(30)18-27(23)31/h4-12,17-18H,13-16,19-20H2,1-3H3
InChIKeyCUMKWMGCXYCKEX-UHFFFAOYSA-N
XLogP6.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296952
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
CID 19294869
[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333825
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
CID 19295261
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
CID 19323563
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327369
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572606
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327571
[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323572
[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323630
[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329553

Frequently Asked Questions

What is the IUPAC name of [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 19296973) is [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is CC(C)(C)c1ccc(OCc2cccc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2)cc1.
What is the InChIKey of [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is CUMKWMGCXYCKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O2/c1-29(2,3)24-8-11-26(12-9-24)35-20-21-5-4-6-22(17-21)28(34)33-15-13-32(14-16-33)19-23-7-10-25(30)18-27(23)31/h4-12,17-18H,13-16,19-20H2,1-3H3.
What are the key properties of [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 511.49 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19296973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).