1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine

C32H49N3O2 — CID 143833451

IUPAC1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine
SMILESCCC(CC1CN(CC(OC(C)(C)C)c2ccccc2)CCN1)OC(CN1CCCC1)c1ccccc1
InChIInChI=1S/C32H49N3O2/c1-5-29(36-30(24-34-19-12-13-20-34)26-14-8-6-9-15-26)22-28-23-35(21-18-33-28)25-31(37-32(2,3)4)27-16-10-7-11-17-27/h6-11,14-17,28-31,33H,5,12-13,18-25H2,1-4H3
InChIKeyRXBLAFJHFWWZPJ-UHFFFAOYSA-N
MW507.76 g/mol
LogP5.84
Rot. Bonds12

About 1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine

1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine (PubChem CID 143833451) has the molecular formula C32H49N3O2 and a molecular weight of 507.76 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine.

Molecular Properties

Compound Name1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine
PubChem CID143833451
Molecular FormulaC32H49N3O2
Molecular Weight507.76 g/mol
Exact Mass507.38
IUPAC Name1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine
SMILESCCC(CC1CN(CC(OC(C)(C)C)c2ccccc2)CCN1)OC(CN1CCCC1)c1ccccc1
InChIInChI=1S/C32H49N3O2/c1-5-29(36-30(24-34-19-12-13-20-34)26-14-8-6-9-15-26)22-28-23-35(21-18-33-28)25-31(37-32(2,3)4)27-16-10-7-11-17-27/h6-11,14-17,28-31,33H,5,12-13,18-25H2,1-4H3
InChIKeyRXBLAFJHFWWZPJ-UHFFFAOYSA-N
XLogP5.84
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.76
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine?
The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine (CID 143833451) is 1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine.
What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine?
The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine is CCC(CC1CN(CC(OC(C)(C)C)c2ccccc2)CCN1)OC(CN1CCCC1)c1ccccc1.
What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine?
The InChIKey is RXBLAFJHFWWZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O2/c1-5-29(36-30(24-34-19-12-13-20-34)26-14-8-6-9-15-26)22-28-23-35(21-18-33-28)25-31(37-32(2,3)4)27-16-10-7-11-17-27/h6-11,14-17,28-31,33H,5,12-13,18-25H2,1-4H3.
What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine?
1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine has a molecular weight of 507.76 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-3-[2-(1-phenyl-2-pyrrolidin-1-ylethoxy)butyl]piperazine is sourced from PubChem (CID 143833451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).