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

C27H28Cl3N3O2 — CID 170795176

IUPACN-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)cc3Cl)ccc2OCC(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28Cl3N3O2/c1-32-10-12-33(13-11-32)17-21-14-20(24-8-7-23(29)15-25(24)30)4-9-26(21)35-18-27(34)31-16-19-2-5-22(28)6-3-19/h2-9,14-15H,10-13,16-18H2,1H3,(H,31,34)
InChIKeyQGLGMABNCYXVTC-UHFFFAOYSA-N
MW532.90 g/mol
LogP5.76
Rot. Bonds8

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

N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide (PubChem CID 170795176) has the molecular formula C27H28Cl3N3O2 and a molecular weight of 532.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
PubChem CID170795176
Molecular FormulaC27H28Cl3N3O2
Molecular Weight532.90 g/mol
Exact Mass531.12
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)cc3Cl)ccc2OCC(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28Cl3N3O2/c1-32-10-12-33(13-11-32)17-21-14-20(24-8-7-23(29)15-25(24)30)4-9-26(21)35-18-27(34)31-16-19-2-5-22(28)6-3-19/h2-9,14-15H,10-13,16-18H2,1H3,(H,31,34)
InChIKeyQGLGMABNCYXVTC-UHFFFAOYSA-N
XLogP5.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide (CID 170795176) is N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide is CN1CCN(Cc2cc(-c3ccc(Cl)cc3Cl)ccc2OCC(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
The InChIKey is QGLGMABNCYXVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3N3O2/c1-32-10-12-33(13-11-32)17-21-14-20(24-8-7-23(29)15-25(24)30)4-9-26(21)35-18-27(34)31-16-19-2-5-22(28)6-3-19/h2-9,14-15H,10-13,16-18H2,1H3,(H,31,34).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide has a molecular weight of 532.90 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide is sourced from PubChem (CID 170795176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).