N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide

C21H27N3O2 — CID 112973642

IUPACN-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
SMILESCc1ccc(OCCNC(=O)N2CCN(c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H27N3O2/c1-17-8-9-20(18(2)16-17)26-15-10-22-21(25)24-13-11-23(12-14-24)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,22,25)
InChIKeyPXWLYNNZQSTHQA-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.21
Rot. Bonds5

About N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide

N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide (PubChem CID 112973642) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
PubChem CID112973642
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
SMILESCc1ccc(OCCNC(=O)N2CCN(c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H27N3O2/c1-17-8-9-20(18(2)16-17)26-15-10-22-21(25)24-13-11-23(12-14-24)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,22,25)
InChIKeyPXWLYNNZQSTHQA-UHFFFAOYSA-N
XLogP3.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112973655
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112976841
N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpiperazine-1-carboxamide
CID 112973614
N-[2-(2,4-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112973603
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112977176
4-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-1-carboxamide
CID 112973670
N-[2-(2,4-difluorophenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112976157
N-[(2,4-dimethylphenoxy)methyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108870644
N-(3-methoxypropyl)-4-phenylpiperazine-1-carboxamide
CID 47128071
4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112976510
4-(4-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112969930
4-phenyl-N-propylpiperazine-1-carboxamide
CID 4597533

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide (CID 112973642) is N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide is Cc1ccc(OCCNC(=O)N2CCN(c3ccccc3)CC2)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is PXWLYNNZQSTHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-17-8-9-20(18(2)16-17)26-15-10-22-21(25)24-13-11-23(12-14-24)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide?
N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 112973642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).