methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate

C29H41NO3 — CID 46185975

IUPACmethyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN1CCC(Cc2ccccc2C)CC1)(c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C29H41NO3/c1-22(2)29(28(31)33-5,26-11-13-27(32-4)14-12-26)17-8-18-30-19-15-24(16-20-30)21-25-10-7-6-9-23(25)3/h6-7,9-14,22,24H,8,15-21H2,1-5H3
InChIKeyGCWHVWBUMKRHGB-UHFFFAOYSA-N
MW451.65 g/mol
LogP5.81
Rot. Bonds10

About methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate

methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate (PubChem CID 46185975) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate
PubChem CID46185975
Molecular FormulaC29H41NO3
Molecular Weight451.65 g/mol
Exact Mass451.31
IUPAC Namemethyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN1CCC(Cc2ccccc2C)CC1)(c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C29H41NO3/c1-22(2)29(28(31)33-5,26-11-13-27(32-4)14-12-26)17-8-18-30-19-15-24(16-20-30)21-25-10-7-6-9-23(25)3/h6-7,9-14,22,24H,8,15-21H2,1-5H3
InChIKeyGCWHVWBUMKRHGB-UHFFFAOYSA-N
XLogP5.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate (CID 46185975) is methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate is COC(=O)C(CCCN1CCC(Cc2ccccc2C)CC1)(c1ccc(OC)cc1)C(C)C.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate?
The InChIKey is GCWHVWBUMKRHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO3/c1-22(2)29(28(31)33-5,26-11-13-27(32-4)14-12-26)17-8-18-30-19-15-24(16-20-30)21-25-10-7-6-9-23(25)3/h6-7,9-14,22,24H,8,15-21H2,1-5H3.
What are the key properties of methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate?
methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate has a molecular weight of 451.65 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate is sourced from PubChem (CID 46185975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).