4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide

C21H26ClN3O2 — CID 112973655

IUPAC4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(OCCNC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1
InChIInChI=1S/C21H26ClN3O2/c1-16-6-7-20(17(2)14-16)27-13-8-23-21(26)25-11-9-24(10-12-25)19-5-3-4-18(22)15-19/h3-7,14-15H,8-13H2,1-2H3,(H,23,26)
InChIKeyJUBHNGDFFXCNFT-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.87
Rot. Bonds5

About 4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide

4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide (PubChem CID 112973655) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide
PubChem CID112973655
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(OCCNC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1
InChIInChI=1S/C21H26ClN3O2/c1-16-6-7-20(17(2)14-16)27-13-8-23-21(26)25-11-9-24(10-12-25)19-5-3-4-18(22)15-19/h3-7,14-15H,8-13H2,1-2H3,(H,23,26)
InChIKeyJUBHNGDFFXCNFT-UHFFFAOYSA-N
XLogP3.87
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.87
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

N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112973642
N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpiperazine-1-carboxamide
CID 112973614
4-(3-chlorophenyl)-N-[2-(2-fluorophenoxy)ethyl]piperazine-1-carboxamide
CID 27535774
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112976841
N-[2-(2,4-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112973603
4-(3-chlorophenyl)-N-propylpiperazine-1-carboxamide
CID 17444568
4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 2095510
4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112976510
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112977176
4-(3-chlorophenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 22107953
N-[(2,4-dimethylphenoxy)methyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108870644
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide (CID 112973655) is 4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide is Cc1ccc(OCCNC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide?
The InChIKey is JUBHNGDFFXCNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-16-6-7-20(17(2)14-16)27-13-8-23-21(26)25-11-9-24(10-12-25)19-5-3-4-18(22)15-19/h3-7,14-15H,8-13H2,1-2H3,(H,23,26).
What are the key properties of 4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide?
4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide has a molecular weight of 387.91 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 112973655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).