2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane

C21H41N3 — CID 176795458

IUPAC2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane
SMILESCC(C)(C)N1CCN(CC2CCC3(CC2)CN(C(C)(C)C)C3)CC1
InChIInChI=1S/C21H41N3/c1-19(2,3)23-13-11-22(12-14-23)15-18-7-9-21(10-8-18)16-24(17-21)20(4,5)6/h18H,7-17H2,1-6H3
InChIKeyBDJOGIITNHAUAI-UHFFFAOYSA-N
MW335.58 g/mol
LogP3.69
Rot. Bonds2

About 2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane

2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane (PubChem CID 176795458) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is 2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane
PubChem CID176795458
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane
SMILESCC(C)(C)N1CCN(CC2CCC3(CC2)CN(C(C)(C)C)C3)CC1
InChIInChI=1S/C21H41N3/c1-19(2,3)23-13-11-22(12-14-23)15-18-7-9-21(10-8-18)16-24(17-21)20(4,5)6/h18H,7-17H2,1-6H3
InChIKeyBDJOGIITNHAUAI-UHFFFAOYSA-N
XLogP3.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4-(cyclohexylmethyl)piperazine
CID 157130217
7-(azetidin-3-ylmethyl)-2-tert-butyl-2,7-diazaspiro[3.5]nonane
CID 172511446
4-[(4-tert-butylpiperazin-1-yl)methyl]cyclohexan-1-amine
CID 61430663
8-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 146549060
2-[(1-tert-butylpiperidin-4-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane
CID 170669704
2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;1,4-ditert-butylpiperazine
CID 159767975
1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane
CID 146549054
1-tert-butyl-4-[[(3R)-1-tert-butylpiperidin-3-yl]methyl]piperazine
CID 156550929
1-[(1-tert-butylpiperidin-4-yl)methyl]-4-propan-2-ylpiperazine
CID 139475378
2-tert-butyl-7-[(1-tert-butylpiperidin-4-yl)methyl]-5-fluoro-2,7-diazaspiro[3.4]octane
CID 176634054
1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine
CID 155244121
[1-[(2-methyl-2-azaspiro[3.5]nonan-7-yl)methyl]piperidin-4-yl]azanium
CID 177319175

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane?
The IUPAC name of 2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane (CID 176795458) is 2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane.
What is the SMILES notation for 2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane?
The canonical SMILES for 2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane is CC(C)(C)N1CCN(CC2CCC3(CC2)CN(C(C)(C)C)C3)CC1.
What is the InChIKey of 2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane?
The InChIKey is BDJOGIITNHAUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3/c1-19(2,3)23-13-11-22(12-14-23)15-18-7-9-21(10-8-18)16-24(17-21)20(4,5)6/h18H,7-17H2,1-6H3.
What are the key properties of 2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane?
2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane has a molecular weight of 335.58 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane is sourced from PubChem (CID 176795458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).