1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine

C30H60N6 — CID 138657278

IUPAC1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine
SMILESCC(C)(C)CN1CC(N2CCN(C(C)(C)CC(C)(C)N3CCN(C4CN(C(C)(C)C)C4)CC3)CC2)C1
InChIInChI=1S/C30H60N6/c1-27(2,3)24-31-19-25(20-31)32-11-15-34(16-12-32)29(7,8)23-30(9,10)35-17-13-33(14-18-35)26-21-36(22-26)28(4,5)6/h25-26H,11-24H2,1-10H3
InChIKeyKNJXLOKXKCGJRD-UHFFFAOYSA-N
MW504.85 g/mol
LogP3.38
Rot. Bonds7

About 1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine

1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine (PubChem CID 138657278) has the molecular formula C30H60N6 and a molecular weight of 504.85 g/mol. Its IUPAC name is 1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine.

Molecular Properties

Compound Name1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine
PubChem CID138657278
Molecular FormulaC30H60N6
Molecular Weight504.85 g/mol
Exact Mass504.49
IUPAC Name1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine
SMILESCC(C)(C)CN1CC(N2CCN(C(C)(C)CC(C)(C)N3CCN(C4CN(C(C)(C)C)C4)CC3)CC2)C1
InChIInChI=1S/C30H60N6/c1-27(2,3)24-31-19-25(20-31)32-11-15-34(16-12-32)29(7,8)23-30(9,10)35-17-13-33(14-18-35)26-21-36(22-26)28(4,5)6/h25-26H,11-24H2,1-10H3
InChIKeyKNJXLOKXKCGJRD-UHFFFAOYSA-N
XLogP3.38
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.85
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine with MolForge

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Related Compounds

1-tert-butyl-4-[1-[(1-tert-butylazetidin-3-yl)methyl]azetidin-3-yl]piperazine
CID 172511600
1-[1-(2,2-dimethylpropyl)azetidin-3-yl]-4-propan-2-ylpiperazine
CID 146180125
1-tert-butyl-4-[1-[5-[4-(1-tert-butylazetidin-3-yl)piperazin-1-yl]-2,2-dimethylhexyl]azetidin-3-yl]piperazine
CID 135279303
1-(1-tert-butylazetidin-3-yl)-4,4-dimethylpiperidine
CID 166567337
1-[1-(2,2-dimethylpropyl)azetidin-3-yl]-3-methylazetidin-3-ol
CID 164717118
4-(4-tert-butylcyclohexyl)-1-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperidine
CID 177072799
2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 122520116
2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 23403360
2-(4-cyclohexylpiperazin-1-yl)-2-methylpropan-1-amine
CID 63343501
1-(1-tert-butylazetidin-3-yl)pyrrolidine;carbon dioxide;methane
CID 161313953
1-tert-butyl-4-[1-[(1-propan-2-ylpiperidin-4-yl)methyl]azetidin-3-yl]piperazine
CID 172511550
1-tert-butyl-4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazine
CID 134413729

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine?
The IUPAC name of 1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine (CID 138657278) is 1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine.
What is the SMILES notation for 1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine?
The canonical SMILES for 1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine is CC(C)(C)CN1CC(N2CCN(C(C)(C)CC(C)(C)N3CCN(C4CN(C(C)(C)C)C4)CC3)CC2)C1.
What is the InChIKey of 1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine?
The InChIKey is KNJXLOKXKCGJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N6/c1-27(2,3)24-31-19-25(20-31)32-11-15-34(16-12-32)29(7,8)23-30(9,10)35-17-13-33(14-18-35)26-21-36(22-26)28(4,5)6/h25-26H,11-24H2,1-10H3.
What are the key properties of 1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine?
1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine has a molecular weight of 504.85 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine is sourced from PubChem (CID 138657278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).