N-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide

C27H27Cl4N3O2 — CID 170795105

IUPACN-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide
SMILESCN1CCN(Cc2cc(-c3c(Cl)cc(Cl)cc3Cl)ccc2OCC(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H27Cl4N3O2/c1-33-8-10-34(11-9-33)16-20-12-19(27-23(30)13-22(29)14-24(27)31)4-7-25(20)36-17-26(35)32-15-18-2-5-21(28)6-3-18/h2-7,12-14H,8-11,15-17H2,1H3,(H,32,35)
InChIKeyKOCPJZDXQWTDRT-UHFFFAOYSA-N
MW567.34 g/mol
LogP6.41
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide

N-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide (PubChem CID 170795105) has the molecular formula C27H27Cl4N3O2 and a molecular weight of 567.34 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide
PubChem CID170795105
Molecular FormulaC27H27Cl4N3O2
Molecular Weight567.34 g/mol
Exact Mass565.09
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide
SMILESCN1CCN(Cc2cc(-c3c(Cl)cc(Cl)cc3Cl)ccc2OCC(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H27Cl4N3O2/c1-33-8-10-34(11-9-33)16-20-12-19(27-23(30)13-22(29)14-24(27)31)4-7-25(20)36-17-26(35)32-15-18-2-5-21(28)6-3-18/h2-7,12-14H,8-11,15-17H2,1H3,(H,32,35)
InChIKeyKOCPJZDXQWTDRT-UHFFFAOYSA-N
XLogP6.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.34
LogP ≤ 56.41
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-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide (CID 170795105) is N-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide is CN1CCN(Cc2cc(-c3c(Cl)cc(Cl)cc3Cl)ccc2OCC(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide?
The InChIKey is KOCPJZDXQWTDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl4N3O2/c1-33-8-10-34(11-9-33)16-20-12-19(27-23(30)13-22(29)14-24(27)31)4-7-25(20)36-17-26(35)32-15-18-2-5-21(28)6-3-18/h2-7,12-14H,8-11,15-17H2,1H3,(H,32,35).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide?
N-[(4-chlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide has a molecular weight of 567.34 g/mol, XLogP of 6.41, 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-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide is sourced from PubChem (CID 170795105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).