(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate

C22H26ClNO3 — CID 3054635

IUPAC(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
SMILESCC(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C22H26ClNO3/c1-16(22(25)27-21-11-13-24(2)14-12-21)26-20-9-5-18(6-10-20)15-17-3-7-19(23)8-4-17/h3-10,16,21H,11-15H2,1-2H3
InChIKeyXIFZZVKOOUYIAV-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.34
Rot. Bonds6

About (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate

(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate (PubChem CID 3054635) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
PubChem CID3054635
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
SMILESCC(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C22H26ClNO3/c1-16(22(25)27-21-11-13-24(2)14-12-21)26-20-9-5-18(6-10-20)15-17-3-7-19(23)8-4-17/h3-10,16,21H,11-15H2,1-2H3
InChIKeyXIFZZVKOOUYIAV-UHFFFAOYSA-N
XLogP4.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate (CID 3054635) is (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate is CC(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OC1CCN(C)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate?
The InChIKey is XIFZZVKOOUYIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-16(22(25)27-21-11-13-24(2)14-12-21)26-20-9-5-18(6-10-20)15-17-3-7-19(23)8-4-17/h3-10,16,21H,11-15H2,1-2H3.
What are the key properties of (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate?
(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate has a molecular weight of 387.91 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate is sourced from PubChem (CID 3054635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).