4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine

C28H36N2 — CID 142932597

IUPAC4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine
SMILESCc1ccc(C2CCN(CCC#Cc3ccc(CN4CCCC4)cc3C)CC2)cc1
InChIInChI=1S/C28H36N2/c1-23-8-11-27(12-9-23)28-14-19-29(20-15-28)16-4-3-7-26-13-10-25(21-24(26)2)22-30-17-5-6-18-30/h8-13,21,28H,4-6,14-20,22H2,1-2H3
InChIKeyJUISJTZRGDVFFP-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.52
Rot. Bonds5

About 4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine

4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine (PubChem CID 142932597) has the molecular formula C28H36N2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine.

Molecular Properties

Compound Name4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine
PubChem CID142932597
Molecular FormulaC28H36N2
Molecular Weight400.61 g/mol
Exact Mass400.29
IUPAC Name4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine
SMILESCc1ccc(C2CCN(CCC#Cc3ccc(CN4CCCC4)cc3C)CC2)cc1
InChIInChI=1S/C28H36N2/c1-23-8-11-27(12-9-23)28-14-19-29(20-15-28)16-4-3-7-26-13-10-25(21-24(26)2)22-30-17-5-6-18-30/h8-13,21,28H,4-6,14-20,22H2,1-2H3
InChIKeyJUISJTZRGDVFFP-UHFFFAOYSA-N
XLogP5.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine
CID 23090944
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
4-(3-methylphenyl)-1-[(4-methylphenyl)methyl]piperidine
CID 143844353
2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline
CID 18427933
1-[(4-methylphenyl)methyl]azepane
CID 3951815
4-phenyl-1-(4-phenylbut-3-ynyl)piperidine
CID 18427959
1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine
CID 167080839
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243
4-benzyl-1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 10172984
1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 151945971
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
4-ethyl-1-[(4-methylphenyl)methyl]piperidine
CID 144879966

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine?
The IUPAC name of 4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine (CID 142932597) is 4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine.
What is the SMILES notation for 4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine?
The canonical SMILES for 4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine is Cc1ccc(C2CCN(CCC#Cc3ccc(CN4CCCC4)cc3C)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine?
The InChIKey is JUISJTZRGDVFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2/c1-23-8-11-27(12-9-23)28-14-19-29(20-15-28)16-4-3-7-26-13-10-25(21-24(26)2)22-30-17-5-6-18-30/h8-13,21,28H,4-6,14-20,22H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine?
4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine has a molecular weight of 400.61 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine is sourced from PubChem (CID 142932597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).