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

C19H29N3 — CID 171429485

IUPAC2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane
SMILESCc1ccc(N2CCN(CC3CC4(C3)CN(C)C4)CC2)cc1
InChIInChI=1S/C19H29N3/c1-16-3-5-18(6-4-16)22-9-7-21(8-10-22)13-17-11-19(12-17)14-20(2)15-19/h3-6,17H,7-15H2,1-2H3
InChIKeyZEJIDLJBROBOIQ-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.46
Rot. Bonds3

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

2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane (PubChem CID 171429485) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane
PubChem CID171429485
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane
SMILESCc1ccc(N2CCN(CC3CC4(C3)CN(C)C4)CC2)cc1
InChIInChI=1S/C19H29N3/c1-16-3-5-18(6-4-16)22-9-7-21(8-10-22)13-17-11-19(12-17)14-20(2)15-19/h3-6,17H,7-15H2,1-2H3
InChIKeyZEJIDLJBROBOIQ-UHFFFAOYSA-N
XLogP2.46
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.46
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

1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
CID 135217005
6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane
CID 171429559
2-methyl-7-(4-methylphenyl)-2,7-diazaspiro[3.5]nonane
CID 163257013
2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane
CID 171069524
1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one
CID 138383037
6-[(4-phenylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptane
CID 171069732
9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
CID 174313926
1-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperazine
CID 171070054
9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
CID 171429413
5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole
CID 165380007
1-[2-(4-tert-butylpiperidin-1-yl)ethyl]-4-(4-methylphenyl)piperazine
CID 171069605
1-methyl-4-(4-methylphenyl)-1,4-diazocane
CID 143370715

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane?
The IUPAC name of 2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane (CID 171429485) is 2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane is Cc1ccc(N2CCN(CC3CC4(C3)CN(C)C4)CC2)cc1.
What is the InChIKey of 2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane?
The InChIKey is ZEJIDLJBROBOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3/c1-16-3-5-18(6-4-16)22-9-7-21(8-10-22)13-17-11-19(12-17)14-20(2)15-19/h3-6,17H,7-15H2,1-2H3.
What are the key properties of 2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane?
2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane has a molecular weight of 299.46 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 171429485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).