N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide

C27H26Cl5N3O2 — CID 170795104

IUPACN-[(3,4-dichlorophenyl)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)c(Cl)c2)CC1
InChIInChI=1S/C27H26Cl5N3O2/c1-34-6-8-35(9-7-34)15-19-11-18(27-23(31)12-20(28)13-24(27)32)3-5-25(19)37-16-26(36)33-14-17-2-4-21(29)22(30)10-17/h2-5,10-13H,6-9,14-16H2,1H3,(H,33,36)
InChIKeyNEMQNDLGRBAHGH-UHFFFAOYSA-N
MW601.79 g/mol
LogP7.06
Rot. Bonds8

About N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide

N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide (PubChem CID 170795104) has the molecular formula C27H26Cl5N3O2 and a molecular weight of 601.79 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide
PubChem CID170795104
Molecular FormulaC27H26Cl5N3O2
Molecular Weight601.79 g/mol
Exact Mass599.05
IUPAC NameN-[(3,4-dichlorophenyl)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)c(Cl)c2)CC1
InChIInChI=1S/C27H26Cl5N3O2/c1-34-6-8-35(9-7-34)15-19-11-18(27-23(31)12-20(28)13-24(27)32)3-5-25(19)37-16-26(36)33-14-17-2-4-21(29)22(30)10-17/h2-5,10-13H,6-9,14-16H2,1H3,(H,33,36)
InChIKeyNEMQNDLGRBAHGH-UHFFFAOYSA-N
XLogP7.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide (CID 170795104) is N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)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)c(Cl)c2)CC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide?
The InChIKey is NEMQNDLGRBAHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl5N3O2/c1-34-6-8-35(9-7-34)15-19-11-18(27-23(31)12-20(28)13-24(27)32)3-5-25(19)37-16-26(36)33-14-17-2-4-21(29)22(30)10-17/h2-5,10-13H,6-9,14-16H2,1H3,(H,33,36).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide has a molecular weight of 601.79 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide is sourced from PubChem (CID 170795104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).