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

C19H28N2 — CID 171069524

IUPAC2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane
SMILESCc1ccc(N2CCC(CN3CC4(CCC4)C3)CC2)cc1
InChIInChI=1S/C19H28N2/c1-16-3-5-18(6-4-16)21-11-7-17(8-12-21)13-20-14-19(15-20)9-2-10-19/h3-6,17H,2,7-15H2,1H3
InChIKeyWIMMTHPVJOBVQH-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.70
Rot. Bonds3

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

2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane (PubChem CID 171069524) has the molecular formula C19H28N2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane
PubChem CID171069524
Molecular FormulaC19H28N2
Molecular Weight284.45 g/mol
Exact Mass284.23
IUPAC Name2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane
SMILESCc1ccc(N2CCC(CN3CC4(CCC4)C3)CC2)cc1
InChIInChI=1S/C19H28N2/c1-16-3-5-18(6-4-16)21-11-7-17(8-12-21)13-20-14-19(15-20)9-2-10-19/h3-6,17H,2,7-15H2,1H3
InChIKeyWIMMTHPVJOBVQH-UHFFFAOYSA-N
XLogP3.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
CID 174313926
6-[(1-phenylpiperidin-4-yl)methyl]-2-propan-2-yl-2,6-diazaspiro[3.3]heptane
CID 171070135
2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 171429485
2-methyl-7-(4-methylphenyl)-2,7-diazaspiro[3.5]nonane
CID 163257013
2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile
CID 117003604
4-butyl-1-(4-methylphenyl)piperidine
CID 54491585
4-[4-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]aniline
CID 89182130
4-benzyl-1-(4-methylphenyl)piperidine
CID 101028203
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane?
The IUPAC name of 2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane (CID 171069524) is 2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane is Cc1ccc(N2CCC(CN3CC4(CCC4)C3)CC2)cc1.
What is the InChIKey of 2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane?
The InChIKey is WIMMTHPVJOBVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2/c1-16-3-5-18(6-4-16)21-11-7-17(8-12-21)13-20-14-19(15-20)9-2-10-19/h3-6,17H,2,7-15H2,1H3.
What are the key properties of 2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane?
2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane has a molecular weight of 284.45 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 171069524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).