6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine

C32H42N2O — CID 66994509

IUPAC6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine
SMILESCCc1cccc(CC)c1-c1cc(CN2CCCC2)c(COc2cc(C(C)C)ccc2C)c(C)n1
InChIInChI=1S/C32H42N2O/c1-7-25-12-11-13-26(8-2)32(25)30-18-28(20-34-16-9-10-17-34)29(24(6)33-30)21-35-31-19-27(22(3)4)15-14-23(31)5/h11-15,18-19,22H,7-10,16-17,20-21H2,1-6H3
InChIKeySNQSIFVHXRUSBZ-UHFFFAOYSA-N
MW470.70 g/mol
LogP7.79
Rot. Bonds9

About 6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine

6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine (PubChem CID 66994509) has the molecular formula C32H42N2O and a molecular weight of 470.70 g/mol. Its IUPAC name is 6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine.

Molecular Properties

Compound Name6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine
PubChem CID66994509
Molecular FormulaC32H42N2O
Molecular Weight470.70 g/mol
Exact Mass470.33
IUPAC Name6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine
SMILESCCc1cccc(CC)c1-c1cc(CN2CCCC2)c(COc2cc(C(C)C)ccc2C)c(C)n1
InChIInChI=1S/C32H42N2O/c1-7-25-12-11-13-26(8-2)32(25)30-18-28(20-34-16-9-10-17-34)29(24(6)33-30)21-35-31-19-27(22(3)4)15-14-23(31)5/h11-15,18-19,22H,7-10,16-17,20-21H2,1-6H3
InChIKeySNQSIFVHXRUSBZ-UHFFFAOYSA-N
XLogP7.79
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine?
The IUPAC name of 6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine (CID 66994509) is 6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine.
What is the SMILES notation for 6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine?
The canonical SMILES for 6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine is CCc1cccc(CC)c1-c1cc(CN2CCCC2)c(COc2cc(C(C)C)ccc2C)c(C)n1.
What is the InChIKey of 6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine?
The InChIKey is SNQSIFVHXRUSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O/c1-7-25-12-11-13-26(8-2)32(25)30-18-28(20-34-16-9-10-17-34)29(24(6)33-30)21-35-31-19-27(22(3)4)15-14-23(31)5/h11-15,18-19,22H,7-10,16-17,20-21H2,1-6H3.
What are the key properties of 6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine?
6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine has a molecular weight of 470.70 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-diethylphenyl)-2-methyl-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]-4-(pyrrolidin-1-ylmethyl)pyridine is sourced from PubChem (CID 66994509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).