1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine

C27H55N3O — CID 170245440

IUPAC1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine
SMILESCCOC(C)(C)C(C)(C)N1CCC(C(C)(C)CC(C)(C)N2CCN(C(C)(C)C)CC2)C1
InChIInChI=1S/C27H55N3O/c1-13-31-27(11,12)26(9,10)30-15-14-22(20-30)24(5,6)21-25(7,8)29-18-16-28(17-19-29)23(2,3)4/h22H,13-21H2,1-12H3
InChIKeyWXMCZNBWIGRNFQ-UHFFFAOYSA-N
MW437.76 g/mol
LogP5.51
Rot. Bonds8

About 1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine

1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine (PubChem CID 170245440) has the molecular formula C27H55N3O and a molecular weight of 437.76 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine
PubChem CID170245440
Molecular FormulaC27H55N3O
Molecular Weight437.76 g/mol
Exact Mass437.43
IUPAC Name1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine
SMILESCCOC(C)(C)C(C)(C)N1CCC(C(C)(C)CC(C)(C)N2CCN(C(C)(C)C)CC2)C1
InChIInChI=1S/C27H55N3O/c1-13-31-27(11,12)26(9,10)30-15-14-22(20-30)24(5,6)21-25(7,8)29-18-16-28(17-19-29)23(2,3)4/h22H,13-21H2,1-12H3
InChIKeyWXMCZNBWIGRNFQ-UHFFFAOYSA-N
XLogP5.51
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.76
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine?
The IUPAC name of 1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine (CID 170245440) is 1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine is CCOC(C)(C)C(C)(C)N1CCC(C(C)(C)CC(C)(C)N2CCN(C(C)(C)C)CC2)C1.
What is the InChIKey of 1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine?
The InChIKey is WXMCZNBWIGRNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N3O/c1-13-31-27(11,12)26(9,10)30-15-14-22(20-30)24(5,6)21-25(7,8)29-18-16-28(17-19-29)23(2,3)4/h22H,13-21H2,1-12H3.
What are the key properties of 1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine?
1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine has a molecular weight of 437.76 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-[1-(3-ethoxy-2,3-dimethylbutan-2-yl)pyrrolidin-3-yl]-2,4-dimethylpentan-2-yl]piperazine is sourced from PubChem (CID 170245440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).