1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine

C22H45N3 — CID 155244121

IUPAC1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine
SMILESCC(C)(C)CCCCN1CCC(CN2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C22H45N3/c1-21(2,3)11-7-8-12-23-13-9-20(10-14-23)19-24-15-17-25(18-16-24)22(4,5)6/h20H,7-19H2,1-6H3
InChIKeyKGKBVBQNCHKPRI-UHFFFAOYSA-N
MW351.62 g/mol
LogP4.33
Rot. Bonds6

About 1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine

1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine (PubChem CID 155244121) has the molecular formula C22H45N3 and a molecular weight of 351.62 g/mol. Its IUPAC name is 1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine
PubChem CID155244121
Molecular FormulaC22H45N3
Molecular Weight351.62 g/mol
Exact Mass351.36
IUPAC Name1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine
SMILESCC(C)(C)CCCCN1CCC(CN2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C22H45N3/c1-21(2,3)11-7-8-12-23-13-9-20(10-14-23)19-24-15-17-25(18-16-24)22(4,5)6/h20H,7-19H2,1-6H3
InChIKeyKGKBVBQNCHKPRI-UHFFFAOYSA-N
XLogP4.33
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-4-[3-(1-tert-butylpiperidin-4-yl)propyl]piperazine
CID 166875797
1-tert-butyl-4-(cyclohexylmethyl)piperazine
CID 157130217
1-tert-butyl-4-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethyl]piperazine
CID 139545698
4-[(4-tert-butylpiperazin-1-yl)methyl]cyclohexan-1-amine
CID 61430663
2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 118531626
(3R)-1-tert-butyl-3-[(3-tert-butylazetidin-1-yl)methyl]pyrrolidine;1-tert-butyl-4-(3-tert-butylazetidin-1-yl)piperidine;(1R,5S)-3-tert-butyl-6-[(4-tert-butylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane;1-tert-butyl-4-[2-(1-tert-butylpiperidin-4-yl)ethyl]piperazine;1-tert-butyl-4-[2-(4-tert-butylpiperidin-1-yl)ethyl]piperidine;(1R,5S)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(5,5-dimethylhexyl)azetidine
CID 157457548
1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentyl)piperidine
CID 176826648
1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane
CID 146549054
1-tert-butyl-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine
CID 139475119
6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile
CID 106709889
1-[(1-tert-butylpiperidin-4-yl)methyl]-4-propan-2-ylpiperazine
CID 139475378
1-[1-[(1-tert-butylpiperidin-4-yl)methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one
CID 168727141

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine (CID 155244121) is 1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine is CC(C)(C)CCCCN1CCC(CN2CCN(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine?
The InChIKey is KGKBVBQNCHKPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N3/c1-21(2,3)11-7-8-12-23-13-9-20(10-14-23)19-24-15-17-25(18-16-24)22(4,5)6/h20H,7-19H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine?
1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine has a molecular weight of 351.62 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine is sourced from PubChem (CID 155244121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).