methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate

C22H24N2O2 — CID 67576735

IUPACmethyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate
SMILESCOC(=O)CC1CCCN(c2ccc(-c3ccc(C#N)cc3)c(C)c2)C1
InChIInChI=1S/C22H24N2O2/c1-16-12-20(24-11-3-4-18(15-24)13-22(25)26-2)9-10-21(16)19-7-5-17(14-23)6-8-19/h5-10,12,18H,3-4,11,13,15H2,1-2H3
InChIKeyPTRGPZORQCMAKJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.31
Rot. Bonds4

About methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate

methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate (PubChem CID 67576735) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate
PubChem CID67576735
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Namemethyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate
SMILESCOC(=O)CC1CCCN(c2ccc(-c3ccc(C#N)cc3)c(C)c2)C1
InChIInChI=1S/C22H24N2O2/c1-16-12-20(24-11-3-4-18(15-24)13-22(25)26-2)9-10-21(16)19-7-5-17(14-23)6-8-19/h5-10,12,18H,3-4,11,13,15H2,1-2H3
InChIKeyPTRGPZORQCMAKJ-UHFFFAOYSA-N
XLogP4.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate (CID 67576735) is methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate is COC(=O)CC1CCCN(c2ccc(-c3ccc(C#N)cc3)c(C)c2)C1.
What is the InChIKey of methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate?
The InChIKey is PTRGPZORQCMAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-16-12-20(24-11-3-4-18(15-24)13-22(25)26-2)9-10-21(16)19-7-5-17(14-23)6-8-19/h5-10,12,18H,3-4,11,13,15H2,1-2H3.
What are the key properties of methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate?
methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate has a molecular weight of 348.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate is sourced from PubChem (CID 67576735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).