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

CID 2887619
CID 2887619
CID 3051877
CID 3051877
CID 6602932
CID 6602932
CID 24747592
CID 24747592
CID 44302028
CID 44302028
CID 212722
CID 212722
CID 3051890
CID 3051890
CID 3244135
CID 3244135
CID 44302029
CID 44302029
CID 72935827
CID 72935827
CID 2364290
CID 2364290
CID 2770570
CID 2770570

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).