1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane

C20H41N3 — CID 146549054

IUPAC1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane
SMILESCC(C)(C)N1CCCN(CC2CCN(C(C)(C)C)CC2)CCC1
InChIInChI=1S/C20H41N3/c1-19(2,3)22-13-7-11-21(12-8-14-22)17-18-9-15-23(16-10-18)20(4,5)6/h18H,7-17H2,1-6H3
InChIKeyCBEOQAREGRSGRA-UHFFFAOYSA-N
MW323.57 g/mol
LogP3.69
Rot. Bonds2

About 1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane

1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane (PubChem CID 146549054) has the molecular formula C20H41N3 and a molecular weight of 323.57 g/mol. Its IUPAC name is 1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane.

Molecular Properties

Compound Name1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane
PubChem CID146549054
Molecular FormulaC20H41N3
Molecular Weight323.57 g/mol
Exact Mass323.33
IUPAC Name1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane
SMILESCC(C)(C)N1CCCN(CC2CCN(C(C)(C)C)CC2)CCC1
InChIInChI=1S/C20H41N3/c1-19(2,3)22-13-7-11-21(12-8-14-22)17-18-9-15-23(16-10-18)20(4,5)6/h18H,7-17H2,1-6H3
InChIKeyCBEOQAREGRSGRA-UHFFFAOYSA-N
XLogP3.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
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
1-[(1-tert-butylpiperidin-4-yl)methyl]-4-propan-2-ylpiperazine
CID 139475378
1-tert-butyl-4-[[(3R)-1-tert-butylpiperidin-3-yl]methyl]piperazine
CID 156550929
(2S,6R)-1-tert-butyl-4-[(1-tert-butylpiperidin-4-yl)methyl]-2,6-dimethylpiperazine
CID 146549044
4-[(4-tert-butylpiperazin-1-yl)methyl]cyclohexan-1-amine
CID 61430663
1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one
CID 168727141
8-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 146549060
1-(cyclobutylmethyl)azetidine
CID 89347168
4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine
CID 156551026
1-tert-butyl-4-[1-[[(3R)-1-tert-butylpyrrolidin-3-yl]methyl]piperidin-4-yl]piperazine
CID 168727139
1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]methyl]piperidine
CID 135165028
1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine
CID 155244121

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane?
The IUPAC name of 1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane (CID 146549054) is 1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane.
What is the SMILES notation for 1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane?
The canonical SMILES for 1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane is CC(C)(C)N1CCCN(CC2CCN(C(C)(C)C)CC2)CCC1.
What is the InChIKey of 1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane?
The InChIKey is CBEOQAREGRSGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N3/c1-19(2,3)22-13-7-11-21(12-8-14-22)17-18-9-15-23(16-10-18)20(4,5)6/h18H,7-17H2,1-6H3.
What are the key properties of 1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane?
1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane has a molecular weight of 323.57 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 1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane is sourced from PubChem (CID 146549054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).