4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide

C17H25N3O3 — CID 112974263

IUPAC4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(C)c(OCCNC(=O)N2CCN(C=O)CC2)c1C
InChIInChI=1S/C17H25N3O3/c1-13-4-5-14(2)16(15(13)3)23-11-6-18-17(22)20-9-7-19(12-21)8-10-20/h4-5,12H,6-11H2,1-3H3,(H,18,22)
InChIKeyIAJDUCRFDOFLCG-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.47
Rot. Bonds5

About 4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide

4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide (PubChem CID 112974263) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
PubChem CID112974263
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(C)c(OCCNC(=O)N2CCN(C=O)CC2)c1C
InChIInChI=1S/C17H25N3O3/c1-13-4-5-14(2)16(15(13)3)23-11-6-18-17(22)20-9-7-19(12-21)8-10-20/h4-5,12H,6-11H2,1-3H3,(H,18,22)
InChIKeyIAJDUCRFDOFLCG-UHFFFAOYSA-N
XLogP1.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-pyrimidin-2-yl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112974308
4-pyridin-2-yl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112974307
4-formyl-N-(2-phenoxyethyl)piperazine-1-carboxamide
CID 108887105
N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide
CID 112970900
N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide
CID 112973327
N-[2-(2,6-dimethylphenoxy)ethyl]-4-ethylpiperazine-1-carboxamide
CID 112973265
N-[2-(3-fluorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide
CID 112970333
N-[2-(2,6-dimethylphenoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 112973312
N-[2-(2,3,6-trimethylphenoxy)ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 112974330
2-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]propanamide
CID 113101086
2-phenyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101115
N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide
CID 127572595

Frequently Asked Questions

What is the IUPAC name of 4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide (CID 112974263) is 4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide is Cc1ccc(C)c(OCCNC(=O)N2CCN(C=O)CC2)c1C.
What is the InChIKey of 4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide?
The InChIKey is IAJDUCRFDOFLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13-4-5-14(2)16(15(13)3)23-11-6-18-17(22)20-9-7-19(12-21)8-10-20/h4-5,12H,6-11H2,1-3H3,(H,18,22).
What are the key properties of 4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide?
4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 112974263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).