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

C28H31Cl2N3O2 — CID 170795131

IUPAC2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C28H31Cl2N3O2/c1-32-13-15-33(16-14-32)19-24-17-22(23-7-9-25(29)26(30)18-23)8-10-27(24)35-20-28(34)31-12-11-21-5-3-2-4-6-21/h2-10,17-18H,11-16,19-20H2,1H3,(H,31,34)
InChIKeyRHZCAHKUJLJSEG-UHFFFAOYSA-N
MW512.48 g/mol
LogP5.15
Rot. Bonds9

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

2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 170795131) has the molecular formula C28H31Cl2N3O2 and a molecular weight of 512.48 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide
PubChem CID170795131
Molecular FormulaC28H31Cl2N3O2
Molecular Weight512.48 g/mol
Exact Mass511.18
IUPAC Name2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C28H31Cl2N3O2/c1-32-13-15-33(16-14-32)19-24-17-22(23-7-9-25(29)26(30)18-23)8-10-27(24)35-20-28(34)31-12-11-21-5-3-2-4-6-21/h2-10,17-18H,11-16,19-20H2,1H3,(H,31,34)
InChIKeyRHZCAHKUJLJSEG-UHFFFAOYSA-N
XLogP5.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide (CID 170795131) is 2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide is CN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)NCCc2ccccc2)CC1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is RHZCAHKUJLJSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O2/c1-32-13-15-33(16-14-32)19-24-17-22(23-7-9-25(29)26(30)18-23)8-10-27(24)35-20-28(34)31-12-11-21-5-3-2-4-6-21/h2-10,17-18H,11-16,19-20H2,1H3,(H,31,34).
What are the key properties of 2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 512.48 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 170795131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).