4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide

C21H26FN3O2 — CID 108880184

IUPAC4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide
SMILESCc1ccc(C)c(OCNC(=O)N2CCN(c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C21H26FN3O2/c1-15-4-5-16(2)20(17(15)3)27-14-23-21(26)25-12-10-24(11-13-25)19-8-6-18(22)7-9-19/h4-9H,10-14H2,1-3H3,(H,23,26)
InChIKeyZDKITXGKPOOFHW-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.62
Rot. Bonds4

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

4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide (PubChem CID 108880184) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide
PubChem CID108880184
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide
SMILESCc1ccc(C)c(OCNC(=O)N2CCN(c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C21H26FN3O2/c1-15-4-5-16(2)20(17(15)3)27-14-23-21(26)25-12-10-24(11-13-25)19-8-6-18(22)7-9-19/h4-9H,10-14H2,1-3H3,(H,23,26)
InChIKeyZDKITXGKPOOFHW-UHFFFAOYSA-N
XLogP3.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-N-(phenoxymethyl)piperazine-1-carboxamide
CID 108888836
N-[(2,4-dimethylphenoxy)methyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108870644
4-(4-fluorophenyl)-N-(2-methoxyethoxymethyl)piperazine-1-carboxamide
CID 108894345
4-(4-fluorophenyl)-N-(3-oxobutyl)piperazine-1-carboxamide
CID 108895046
4-(4-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112969930
4-(3,4-dimethylphenyl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109182
N-[2-(4-ethylphenoxy)ethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 112972051
4-(4-fluorophenyl)-N-[3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylphenyl]piperazine-1-carboxamide
CID 4087050
4-pyrimidin-2-yl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112974308
N-[2-(4-acetamidoanilino)-2-oxoethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 56762711
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108878483

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide (CID 108880184) is 4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide is Cc1ccc(C)c(OCNC(=O)N2CCN(c3ccc(F)cc3)CC2)c1C.
What is the InChIKey of 4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide?
The InChIKey is ZDKITXGKPOOFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-15-4-5-16(2)20(17(15)3)27-14-23-21(26)25-12-10-24(11-13-25)19-8-6-18(22)7-9-19/h4-9H,10-14H2,1-3H3,(H,23,26).
What are the key properties of 4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide?
4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[(2,3,6-trimethylphenoxy)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 108880184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).