1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine)

C56H119N7 — CID 162056099

About 1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine)

1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine) (PubChem CID 162056099) has the molecular formula C56H119N7 and a molecular weight of 890.62 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine).

Molecular Properties

• Compound Name: 1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine)
• PubChem CID: 162056099
• Molecular Formula: C56H119N7
• Molecular Weight: 890.62 g/mol
• Exact Mass: 889.95
• IUPAC Name: 1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine)
• SMILES: CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)N1CCCN(C(C)(C)C)CC1.CC(C)N1CCN(C(C)C)CC1
• InChI: InChI=1S/C12H26N2.C12H25N.2C11H23N.C10H22N2/c1-11(2)13-7-6-8-14(10-9-13)12(3,4)5;1-11(2,3)10-7-8-13(9-10)12(4,5)6;3*1-9(2)11-5-7-12(8-6-11)10(3)4/h11H,6-10H2,1-5H3;10H,7-9H2,1-6H3;2*9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3
• InChIKey: YZEVDTJPDRDBCK-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 22.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.62
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine)?

The IUPAC name of 1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine) (CID 162056099) is 1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine).

What is the SMILES notation for 1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine)?

The canonical SMILES for 1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine) is CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)N1CCCN(C(C)(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.

What is the InChIKey of 1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine)?

The InChIKey is YZEVDTJPDRDBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2.C12H25N.2C11H23N.C10H22N2/c1-11(2)13-7-6-8-14(10-9-13)12(3,4)5;1-11(2,3)10-7-8-13(9-10)12(4,5)6;3*1-9(2)11-5-7-12(8-6-11)10(3)4/h11H,6-10H2,1-5H3;10H,7-9H2,1-6H3;2*9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3.

What are the key properties of 1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine)?

1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine) has a molecular weight of 890.62 g/mol, XLogP of 12.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine) is sourced from PubChem (CID 162056099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).