N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide

C28H28Cl2N4O2 — CID 170795117

IUPACN-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)NCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C28H28Cl2N4O2/c1-33-10-12-34(13-11-33)18-24-14-22(23-6-8-25(29)26(30)15-23)7-9-27(24)36-19-28(35)32-17-21-4-2-20(16-31)3-5-21/h2-9,14-15H,10-13,17-19H2,1H3,(H,32,35)
InChIKeyFRYVNMLTWLFFER-UHFFFAOYSA-N
MW523.46 g/mol
LogP4.97
Rot. Bonds8

About N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide

N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide (PubChem CID 170795117) has the molecular formula C28H28Cl2N4O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
PubChem CID170795117
Molecular FormulaC28H28Cl2N4O2
Molecular Weight523.46 g/mol
Exact Mass522.16
IUPAC NameN-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)NCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C28H28Cl2N4O2/c1-33-10-12-34(13-11-33)18-24-14-22(23-6-8-25(29)26(30)15-23)7-9-27(24)36-19-28(35)32-17-21-4-2-20(16-31)3-5-21/h2-9,14-15H,10-13,17-19H2,1H3,(H,32,35)
InChIKeyFRYVNMLTWLFFER-UHFFFAOYSA-N
XLogP4.97
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide (CID 170795117) is N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide is CN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)NCc2ccc(C#N)cc2)CC1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
The InChIKey is FRYVNMLTWLFFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2/c1-33-10-12-34(13-11-33)18-24-14-22(23-6-8-25(29)26(30)15-23)7-9-27(24)36-19-28(35)32-17-21-4-2-20(16-31)3-5-21/h2-9,14-15H,10-13,17-19H2,1H3,(H,32,35).
What are the key properties of N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide has a molecular weight of 523.46 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide is sourced from PubChem (CID 170795117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).