1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine

C28H36N2 — CID 151945971

IUPAC1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
SMILESC(#Cc1ccc(CC2CCN(Cc3ccccc3)CC2)cc1)CCN1CCCCC1
InChIInChI=1S/C28H36N2/c1-3-10-28(11-4-1)24-30-21-16-27(17-22-30)23-26-14-12-25(13-15-26)9-5-8-20-29-18-6-2-7-19-29/h1,3-4,10-15,27H,2,6-8,16-24H2
InChIKeyTVQLBIGUKFMEFK-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.37
Rot. Bonds6

About 1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine

1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine (PubChem CID 151945971) has the molecular formula C28H36N2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
PubChem CID151945971
Molecular FormulaC28H36N2
Molecular Weight400.61 g/mol
Exact Mass400.29
IUPAC Name1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
SMILESC(#Cc1ccc(CC2CCN(Cc3ccccc3)CC2)cc1)CCN1CCCCC1
InChIInChI=1S/C28H36N2/c1-3-10-28(11-4-1)24-30-21-16-27(17-22-30)23-26-14-12-25(13-15-26)9-5-8-20-29-18-6-2-7-19-29/h1,3-4,10-15,27H,2,6-8,16-24H2
InChIKeyTVQLBIGUKFMEFK-UHFFFAOYSA-N
XLogP5.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.37
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-benzyl-1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 10172984
4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine
CID 10497194
4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 22493469
[3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine
CID 10759007
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 1354348
1-benzylazepane
CID 10954328
4-phenyl-1-(4-phenylbut-3-ynyl)piperidine
CID 18427959
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
4-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 63971977
1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine
CID 10682872

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine?
The IUPAC name of 1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine (CID 151945971) is 1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine.
What is the SMILES notation for 1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine?
The canonical SMILES for 1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine is C(#Cc1ccc(CC2CCN(Cc3ccccc3)CC2)cc1)CCN1CCCCC1.
What is the InChIKey of 1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine?
The InChIKey is TVQLBIGUKFMEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2/c1-3-10-28(11-4-1)24-30-21-16-27(17-22-30)23-26-14-12-25(13-15-26)9-5-8-20-29-18-6-2-7-19-29/h1,3-4,10-15,27H,2,6-8,16-24H2.
What are the key properties of 1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine?
1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine has a molecular weight of 400.61 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine is sourced from PubChem (CID 151945971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).