ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate

C18H26N2O4 — CID 108569168

IUPACethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCOc2ccccc2C)CC1
InChIInChI=1S/C18H26N2O4/c1-3-23-18(22)20-12-10-19(11-13-20)17(21)9-6-14-24-16-8-5-4-7-15(16)2/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKeyCEIOSQTVZGYGBF-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.45
Rot. Bonds6

About ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate

ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate (PubChem CID 108569168) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
PubChem CID108569168
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nameethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCOc2ccccc2C)CC1
InChIInChI=1S/C18H26N2O4/c1-3-23-18(22)20-12-10-19(11-13-20)17(21)9-6-14-24-16-8-5-4-7-15(16)2/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKeyCEIOSQTVZGYGBF-UHFFFAOYSA-N
XLogP2.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
CID 110799178
4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 127115943
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093
1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 108569153
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108569163
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108536306
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 108569182
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate (CID 108569168) is ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCCOc2ccccc2C)CC1.
What is the InChIKey of ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate?
The InChIKey is CEIOSQTVZGYGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-23-18(22)20-12-10-19(11-13-20)17(21)9-6-14-24-16-8-5-4-7-15(16)2/h4-5,7-8H,3,6,9-14H2,1-2H3.
What are the key properties of ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate?
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108569168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).