2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate

C20H32N2O5 — CID 58847382

IUPAC2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate
SMILESCCC(CC)N1CCN(C(=O)OCCOc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C20H32N2O5/c1-5-16(6-2)21-9-11-22(12-10-21)20(23)27-14-13-26-17-7-8-18(24-3)19(15-17)25-4/h7-8,15-16H,5-6,9-14H2,1-4H3
InChIKeyWMZLVCSPMWVRIT-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.03
Rot. Bonds9

About 2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate

2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate (PubChem CID 58847382) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate
PubChem CID58847382
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Name2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate
SMILESCCC(CC)N1CCN(C(=O)OCCOc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C20H32N2O5/c1-5-16(6-2)21-9-11-22(12-10-21)20(23)27-14-13-26-17-7-8-18(24-3)19(15-17)25-4/h7-8,15-16H,5-6,9-14H2,1-4H3
InChIKeyWMZLVCSPMWVRIT-UHFFFAOYSA-N
XLogP3.03
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate
CID 58847384
ethyl 4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368813
butyl 4-[(3,4-dimethoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559158
ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 16800328
butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 108568498
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808976
ethyl 4-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate
CID 1039020
ethyl 4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 91669968
ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809095
ethyl 4-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163451
ethyl 4-(1-aminopentan-3-yl)piperazine-1-carboxylate
CID 43252483

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate?
The IUPAC name of 2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate (CID 58847382) is 2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate.
What is the SMILES notation for 2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate?
The canonical SMILES for 2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate is CCC(CC)N1CCN(C(=O)OCCOc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate?
The InChIKey is WMZLVCSPMWVRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-5-16(6-2)21-9-11-22(12-10-21)20(23)27-14-13-26-17-7-8-18(24-3)19(15-17)25-4/h7-8,15-16H,5-6,9-14H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate?
2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate is sourced from PubChem (CID 58847382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).