5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine

C19H40N2O2 — CID 155003768

IUPAC5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine
SMILESCCCCCCCN1CC(C(C)(C)C)NCC1O[C@@H](C)COC
InChIInChI=1S/C19H40N2O2/c1-7-8-9-10-11-12-21-14-17(19(3,4)5)20-13-18(21)23-16(2)15-22-6/h16-18,20H,7-15H2,1-6H3/t16-,17?,18?/m0/s1
InChIKeyYXVXSTQNIBWSQZ-AOCRQIFASA-N
MW328.54 g/mol
LogP3.65
Rot. Bonds10

About 5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine

5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine (PubChem CID 155003768) has the molecular formula C19H40N2O2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine.

Molecular Properties

Compound Name5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine
PubChem CID155003768
Molecular FormulaC19H40N2O2
Molecular Weight328.54 g/mol
Exact Mass328.31
IUPAC Name5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine
SMILESCCCCCCCN1CC(C(C)(C)C)NCC1O[C@@H](C)COC
InChIInChI=1S/C19H40N2O2/c1-7-8-9-10-11-12-21-14-17(19(3,4)5)20-13-18(21)23-16(2)15-22-6/h16-18,20H,7-15H2,1-6H3/t16-,17?,18?/m0/s1
InChIKeyYXVXSTQNIBWSQZ-AOCRQIFASA-N
XLogP3.65
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine?
The IUPAC name of 5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine (CID 155003768) is 5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine.
What is the SMILES notation for 5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine?
The canonical SMILES for 5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine is CCCCCCCN1CC(C(C)(C)C)NCC1O[C@@H](C)COC.
What is the InChIKey of 5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine?
The InChIKey is YXVXSTQNIBWSQZ-AOCRQIFASA-N. The full InChI is InChI=1S/C19H40N2O2/c1-7-8-9-10-11-12-21-14-17(19(3,4)5)20-13-18(21)23-16(2)15-22-6/h16-18,20H,7-15H2,1-6H3/t16-,17?,18?/m0/s1.
What are the key properties of 5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine?
5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine has a molecular weight of 328.54 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-heptyl-2-[(2S)-1-methoxypropan-2-yl]oxypiperazine is sourced from PubChem (CID 155003768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).