1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine

C35H75N5 — CID 159082371

IUPAC1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H20N2.2C9H19N.C8H17N/c1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3
InChIKeyKBACJORBVPXWMM-UHFFFAOYSA-N
MW566.02 g/mol
LogP7.45
Rot. Bonds

About 1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine

1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine (PubChem CID 159082371) has the molecular formula C35H75N5 and a molecular weight of 566.02 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
PubChem CID159082371
Molecular FormulaC35H75N5
Molecular Weight566.02 g/mol
Exact Mass565.60
IUPAC Name1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H20N2.2C9H19N.C8H17N/c1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3
InChIKeyKBACJORBVPXWMM-UHFFFAOYSA-N
XLogP7.45
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.02
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The IUPAC name of 1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine (CID 159082371) is 1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine.
What is the SMILES notation for 1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The canonical SMILES for 1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine is CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The InChIKey is KBACJORBVPXWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2.2C9H19N.C8H17N/c1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine has a molecular weight of 566.02 g/mol, XLogP of 7.45, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine is sourced from PubChem (CID 159082371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).