N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide

C27H30ClN3O2 — CID 170795086

IUPACN-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide
SMILESCc1ccccc1-c1ccc(OCC(=O)NCc2ccc(Cl)cc2)c(CN2CCNCC2)c1
InChIInChI=1S/C27H30ClN3O2/c1-20-4-2-3-5-25(20)22-8-11-26(23(16-22)18-31-14-12-29-13-15-31)33-19-27(32)30-17-21-6-9-24(28)10-7-21/h2-11,16,29H,12-15,17-19H2,1H3,(H,30,32)
InChIKeyKJFWNRLFELPKJR-UHFFFAOYSA-N
MW464.01 g/mol
LogP4.42
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide

N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide (PubChem CID 170795086) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide
PubChem CID170795086
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide
SMILESCc1ccccc1-c1ccc(OCC(=O)NCc2ccc(Cl)cc2)c(CN2CCNCC2)c1
InChIInChI=1S/C27H30ClN3O2/c1-20-4-2-3-5-25(20)22-8-11-26(23(16-22)18-31-14-12-29-13-15-31)33-19-27(32)30-17-21-6-9-24(28)10-7-21/h2-11,16,29H,12-15,17-19H2,1H3,(H,30,32)
InChIKeyKJFWNRLFELPKJR-UHFFFAOYSA-N
XLogP4.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide (CID 170795086) is N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide is Cc1ccccc1-c1ccc(OCC(=O)NCc2ccc(Cl)cc2)c(CN2CCNCC2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide?
The InChIKey is KJFWNRLFELPKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-20-4-2-3-5-25(20)22-8-11-26(23(16-22)18-31-14-12-29-13-15-31)33-19-27(32)30-17-21-6-9-24(28)10-7-21/h2-11,16,29H,12-15,17-19H2,1H3,(H,30,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide?
N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide has a molecular weight of 464.01 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)-2-(piperazin-1-ylmethyl)phenoxy]acetamide is sourced from PubChem (CID 170795086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).