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

C27H29Cl2N3O2 — CID 170795120

IUPACN-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C27H29Cl2N3O2/c1-31-11-13-32(14-12-31)18-23-15-21(22-7-9-24(28)25(29)16-22)8-10-26(23)34-19-27(33)30-17-20-5-3-2-4-6-20/h2-10,15-16H,11-14,17-19H2,1H3,(H,30,33)
InChIKeyDVJPSKHYHAHGBW-UHFFFAOYSA-N
MW498.45 g/mol
LogP5.10
Rot. Bonds8

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

N-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide (PubChem CID 170795120) has the molecular formula C27H29Cl2N3O2 and a molecular weight of 498.45 g/mol. Its IUPAC name is N-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
PubChem CID170795120
Molecular FormulaC27H29Cl2N3O2
Molecular Weight498.45 g/mol
Exact Mass497.16
IUPAC NameN-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C27H29Cl2N3O2/c1-31-11-13-32(14-12-31)18-23-15-21(22-7-9-24(28)25(29)16-22)8-10-26(23)34-19-27(33)30-17-20-5-3-2-4-6-20/h2-10,15-16H,11-14,17-19H2,1H3,(H,30,33)
InChIKeyDVJPSKHYHAHGBW-UHFFFAOYSA-N
XLogP5.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
The IUPAC name of N-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide (CID 170795120) is N-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
The canonical SMILES for N-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide is CN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
The InChIKey is DVJPSKHYHAHGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2/c1-31-11-13-32(14-12-31)18-23-15-21(22-7-9-24(28)25(29)16-22)8-10-26(23)34-19-27(33)30-17-20-5-3-2-4-6-20/h2-10,15-16H,11-14,17-19H2,1H3,(H,30,33).
What are the key properties of N-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?
N-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide has a molecular weight of 498.45 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide is sourced from PubChem (CID 170795120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).