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

C27H28Cl3N3O2 — CID 170795119

IUPACN-[(3-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)NCc2cccc(Cl)c2)CC1
InChIInChI=1S/C27H28Cl3N3O2/c1-32-9-11-33(12-10-32)17-22-14-20(21-5-7-24(29)25(30)15-21)6-8-26(22)35-18-27(34)31-16-19-3-2-4-23(28)13-19/h2-8,13-15H,9-12,16-18H2,1H3,(H,31,34)
InChIKeySSOJRYVPZLNZRV-UHFFFAOYSA-N
MW532.90 g/mol
LogP5.76
Rot. Bonds8

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

N-[(3-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide (PubChem CID 170795119) has the molecular formula C27H28Cl3N3O2 and a molecular weight of 532.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
PubChem CID170795119
Molecular FormulaC27H28Cl3N3O2
Molecular Weight532.90 g/mol
Exact Mass531.12
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)NCc2cccc(Cl)c2)CC1
InChIInChI=1S/C27H28Cl3N3O2/c1-32-9-11-33(12-10-32)17-22-14-20(21-5-7-24(29)25(30)15-21)6-8-26(22)35-18-27(34)31-16-19-3-2-4-23(28)13-19/h2-8,13-15H,9-12,16-18H2,1H3,(H,31,34)
InChIKeySSOJRYVPZLNZRV-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-[(3-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide (CID 170795119) is N-[(3-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide is CN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)NCc2cccc(Cl)c2)CC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
The InChIKey is SSOJRYVPZLNZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3N3O2/c1-32-9-11-33(12-10-32)17-22-14-20(21-5-7-24(29)25(30)15-21)6-8-26(22)35-18-27(34)31-16-19-3-2-4-23(28)13-19/h2-8,13-15H,9-12,16-18H2,1H3,(H,31,34).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
N-[(3-chlorophenyl)methyl]-2-[4-(3,4-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-[(3-chlorophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide is sourced from PubChem (CID 170795119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).