1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine

C43H91N5O — CID 158856287

IUPAC1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine
SMILESCC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.CC(C)OC1CCN(C(C)C)CC1
InChIInChI=1S/C11H23NO.2C11H23N.C10H22N2/c1-9(2)12-7-5-11(6-8-12)13-10(3)4;3*1-9(2)11-5-7-12(8-6-11)10(3)4/h9-11H,5-8H2,1-4H3;2*9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3
InChIKeyJACAUKBVKCRIJF-UHFFFAOYSA-N
MW694.24 g/mol
LogP9.23
Rot. Bonds9

About 1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine

1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine (PubChem CID 158856287) has the molecular formula C43H91N5O and a molecular weight of 694.24 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine.

Molecular Properties

Compound Name1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine
PubChem CID158856287
Molecular FormulaC43H91N5O
Molecular Weight694.24 g/mol
Exact Mass693.72
IUPAC Name1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine
SMILESCC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.CC(C)OC1CCN(C(C)C)CC1
InChIInChI=1S/C11H23NO.2C11H23N.C10H22N2/c1-9(2)12-7-5-11(6-8-12)13-10(3)4;3*1-9(2)11-5-7-12(8-6-11)10(3)4/h9-11H,5-8H2,1-4H3;2*9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3
InChIKeyJACAUKBVKCRIJF-UHFFFAOYSA-N
XLogP9.23
TPSA25.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.24
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine?
The IUPAC name of 1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine (CID 158856287) is 1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine.
What is the SMILES notation for 1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine?
The canonical SMILES for 1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine is CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.CC(C)OC1CCN(C(C)C)CC1.
What is the InChIKey of 1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine?
The InChIKey is JACAUKBVKCRIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO.2C11H23N.C10H22N2/c1-9(2)12-7-5-11(6-8-12)13-10(3)4;3*1-9(2)11-5-7-12(8-6-11)10(3)4/h9-11H,5-8H2,1-4H3;2*9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3.
What are the key properties of 1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine?
1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine has a molecular weight of 694.24 g/mol, XLogP of 9.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);1-propan-2-yl-4-propan-2-yloxypiperidine is sourced from PubChem (CID 158856287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).