4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine

C45H50N2 — CID 19078305

IUPAC4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine
SMILESCc1cccc(C2(CCN3CCC(Cc4ccccc4)CC3)CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C45H50N2/c1-37-15-14-24-43(35-37)44(27-32-46-30-25-39(26-31-46)36-38-16-6-2-7-17-38)28-33-47(34-29-44)45(40-18-8-3-9-19-40,41-20-10-4-11-21-41)42-22-12-5-13-23-42/h2-24,35,39H,25-34,36H2,1H3
InChIKeyNHHJTWKMFNICJX-UHFFFAOYSA-N
MW618.91 g/mol
LogP9.67
Rot. Bonds10

About 4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine

4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine (PubChem CID 19078305) has the molecular formula C45H50N2 and a molecular weight of 618.91 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine.

Molecular Properties

Compound Name4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine
PubChem CID19078305
Molecular FormulaC45H50N2
Molecular Weight618.91 g/mol
Exact Mass618.40
IUPAC Name4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine
SMILESCc1cccc(C2(CCN3CCC(Cc4ccccc4)CC3)CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C45H50N2/c1-37-15-14-24-43(35-37)44(27-32-46-30-25-39(26-31-46)36-38-16-6-2-7-17-38)28-33-47(34-29-44)45(40-18-8-3-9-19-40,41-20-10-4-11-21-41)42-22-12-5-13-23-42/h2-24,35,39H,25-34,36H2,1H3
InChIKeyNHHJTWKMFNICJX-UHFFFAOYSA-N
XLogP9.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.91
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine?
The IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine (CID 19078305) is 4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine.
What is the SMILES notation for 4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine?
The canonical SMILES for 4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine is Cc1cccc(C2(CCN3CCC(Cc4ccccc4)CC3)CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine?
The InChIKey is NHHJTWKMFNICJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N2/c1-37-15-14-24-43(35-37)44(27-32-46-30-25-39(26-31-46)36-38-16-6-2-7-17-38)28-33-47(34-29-44)45(40-18-8-3-9-19-40,41-20-10-4-11-21-41)42-22-12-5-13-23-42/h2-24,35,39H,25-34,36H2,1H3.
What are the key properties of 4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine?
4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine has a molecular weight of 618.91 g/mol, XLogP of 9.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine is sourced from PubChem (CID 19078305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).