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

C27H28Cl3N3O2 — CID 170795110

IUPAC2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)cc3)ccc2OCC(=O)NCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H28Cl3N3O2/c1-32-10-12-33(13-11-32)17-22-15-21(20-3-6-23(28)7-4-20)5-9-26(22)35-18-27(34)31-16-19-2-8-24(29)25(30)14-19/h2-9,14-15H,10-13,16-18H2,1H3,(H,31,34)
InChIKeyWUJJDAMHZYIDQY-UHFFFAOYSA-N
MW532.90 g/mol
LogP5.76
Rot. Bonds8

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

2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]acetamide (PubChem CID 170795110) has the molecular formula C27H28Cl3N3O2 and a molecular weight of 532.90 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]acetamide
PubChem CID170795110
Molecular FormulaC27H28Cl3N3O2
Molecular Weight532.90 g/mol
Exact Mass531.12
IUPAC Name2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)cc3)ccc2OCC(=O)NCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H28Cl3N3O2/c1-32-10-12-33(13-11-32)17-22-15-21(20-3-6-23(28)7-4-20)5-9-26(22)35-18-27(34)31-16-19-2-8-24(29)25(30)14-19/h2-9,14-15H,10-13,16-18H2,1H3,(H,31,34)
InChIKeyWUJJDAMHZYIDQY-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 2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]acetamide (CID 170795110) is 2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]acetamide is CN1CCN(Cc2cc(-c3ccc(Cl)cc3)ccc2OCC(=O)NCc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The InChIKey is WUJJDAMHZYIDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3N3O2/c1-32-10-12-33(13-11-32)17-22-15-21(20-3-6-23(28)7-4-20)5-9-26(22)35-18-27(34)31-16-19-2-8-24(29)25(30)14-19/h2-9,14-15H,10-13,16-18H2,1H3,(H,31,34).
What are the key properties of 2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]acetamide?
2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]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 2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(3,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 170795110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).