5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine

C29H36N2O2 — CID 129459414

IUPAC5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine
SMILESCOCc1cc(CN2CCC(c3ccc(Cc4ccccc4)cn3)CC2)ccc1OC(C)C
InChIInChI=1S/C29H36N2O2/c1-22(2)33-29-12-10-25(18-27(29)21-32-3)20-31-15-13-26(14-16-31)28-11-9-24(19-30-28)17-23-7-5-4-6-8-23/h4-12,18-19,22,26H,13-17,20-21H2,1-3H3
InChIKeyXJIFORXEQZKEHB-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.99
Rot. Bonds9

About 5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine

5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine (PubChem CID 129459414) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine.

Molecular Properties

Compound Name5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine
PubChem CID129459414
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine
SMILESCOCc1cc(CN2CCC(c3ccc(Cc4ccccc4)cn3)CC2)ccc1OC(C)C
InChIInChI=1S/C29H36N2O2/c1-22(2)33-29-12-10-25(18-27(29)21-32-3)20-31-15-13-26(14-16-31)28-11-9-24(19-30-28)17-23-7-5-4-6-8-23/h4-12,18-19,22,26H,13-17,20-21H2,1-3H3
InChIKeyXJIFORXEQZKEHB-UHFFFAOYSA-N
XLogP5.99
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine
CID 95836059
2-[1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]oxypyrimidine
CID 77097117
2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]pyrrolidin-2-yl]-5-(1-methylpyrazol-4-yl)pyridine
CID 110263811
5-[(4-methoxyphenyl)methyl]-2-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]pyridine
CID 92616703
N-[6-[(2R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]pyrrolidin-2-yl]-2-pyridinyl]pyrazin-2-amine
CID 95835780
4-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765574
(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633851
(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633849
[2-ethoxy-5-[[4-[5-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]phenyl]methanol
CID 95834271
3-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-5-(5-methylpyrazin-2-yl)-1,2,4-oxadiazole
CID 92563106
2-methyl-5-[(4-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine
CID 121275152
4-(3,5-dimethylpyrazol-1-yl)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine
CID 46980898

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine?
The IUPAC name of 5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine (CID 129459414) is 5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine.
What is the SMILES notation for 5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine?
The canonical SMILES for 5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine is COCc1cc(CN2CCC(c3ccc(Cc4ccccc4)cn3)CC2)ccc1OC(C)C.
What is the InChIKey of 5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine?
The InChIKey is XJIFORXEQZKEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-22(2)33-29-12-10-25(18-27(29)21-32-3)20-31-15-13-26(14-16-31)28-11-9-24(19-30-28)17-23-7-5-4-6-8-23/h4-12,18-19,22,26H,13-17,20-21H2,1-3H3.
What are the key properties of 5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine?
5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine has a molecular weight of 444.62 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridine is sourced from PubChem (CID 129459414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).