6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane

C22H35N3 — CID 171429559

IUPAC6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane
SMILESCc1ccc(N2CC3(CC(CN4CCN(C(C)(C)C)CC4)C3)C2)cc1
InChIInChI=1S/C22H35N3/c1-18-5-7-20(8-6-18)24-16-22(17-24)13-19(14-22)15-23-9-11-25(12-10-23)21(2,3)4/h5-8,19H,9-17H2,1-4H3
InChIKeyZCHNPOUMNDMBOD-UHFFFAOYSA-N
MW341.54 g/mol
LogP3.63
Rot. Bonds3

About 6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane

6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane (PubChem CID 171429559) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane
PubChem CID171429559
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane
SMILESCc1ccc(N2CC3(CC(CN4CCN(C(C)(C)C)CC4)C3)C2)cc1
InChIInChI=1S/C22H35N3/c1-18-5-7-20(8-6-18)24-16-22(17-24)13-19(14-22)15-23-9-11-25(12-10-23)21(2,3)4/h5-8,19H,9-17H2,1-4H3
InChIKeyZCHNPOUMNDMBOD-UHFFFAOYSA-N
XLogP3.63
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 171429485
9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
CID 171429413
1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
CID 135217005
1-tert-butyl-4-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]piperazine
CID 171429399
1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine
CID 171429553
2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane
CID 176795458
2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane
CID 171069524
2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine
CID 171429388
9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
CID 174313926
1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine
CID 171429424
1-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperazine
CID 171070054
1-[(1-tert-butylpiperidin-4-yl)methyl]-4-(2-methoxy-4-methylphenyl)piperazine
CID 171429427

Frequently Asked Questions

What is the IUPAC name of 6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane?
The IUPAC name of 6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane (CID 171429559) is 6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane is Cc1ccc(N2CC3(CC(CN4CCN(C(C)(C)C)CC4)C3)C2)cc1.
What is the InChIKey of 6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane?
The InChIKey is ZCHNPOUMNDMBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3/c1-18-5-7-20(8-6-18)24-16-22(17-24)13-19(14-22)15-23-9-11-25(12-10-23)21(2,3)4/h5-8,19H,9-17H2,1-4H3.
What are the key properties of 6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane?
6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane has a molecular weight of 341.54 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane is sourced from PubChem (CID 171429559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).