methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate

C17H25N3O4 — CID 108881529

IUPACmethyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)NCCCOc2ccc(C)cc2)CC1
InChIInChI=1S/C17H25N3O4/c1-14-4-6-15(7-5-14)24-13-3-8-18-16(21)19-9-11-20(12-10-19)17(22)23-2/h4-7H,3,8-13H2,1-2H3,(H,18,21)
InChIKeyUHDBBHUXGXRNTQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.86
Rot. Bonds5

About methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate

methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate (PubChem CID 108881529) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate
PubChem CID108881529
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Namemethyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)NCCCOc2ccc(C)cc2)CC1
InChIInChI=1S/C17H25N3O4/c1-14-4-6-15(7-5-14)24-13-3-8-18-16(21)19-9-11-20(12-10-19)17(22)23-2/h4-7H,3,8-13H2,1-2H3,(H,18,21)
InChIKeyUHDBBHUXGXRNTQ-UHFFFAOYSA-N
XLogP1.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methylphenoxy)propyl]azepane-1-carboxamide
CID 108881332
4-(2-hydroxyethyl)-N-[3-(4-methylphenoxy)propyl]piperazine-1-carboxamide
CID 108881347
N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide
CID 112970074
ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]piperazine-1-carboxylate
CID 112970922
ethyl 4-[2-(4-ethylphenoxy)ethylcarbamoyl]piperazine-1-carboxylate
CID 112972060
N-[3-(4-tert-butylphenoxy)propyl]pyrrolidine-1-carboxamide
CID 108882798
4-[2-(4-methylphenoxy)acetyl]-N-propylpiperazine-1-carboxamide
CID 110365950
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904
methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561101
N-[2-(4-methoxyphenoxy)ethyl]-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113110280
methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate
CID 118398412
1-N-[3-(4-methoxyphenoxy)propyl]piperidine-1,4-dicarboxamide
CID 56798865

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate (CID 108881529) is methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)NCCCOc2ccc(C)cc2)CC1.
What is the InChIKey of methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is UHDBBHUXGXRNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-14-4-6-15(7-5-14)24-13-3-8-18-16(21)19-9-11-20(12-10-19)17(22)23-2/h4-7H,3,8-13H2,1-2H3,(H,18,21).
What are the key properties of methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate?
methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108881529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).