methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate

C18H20N4O2 — CID 75468443

IUPACmethyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate
SMILESCOC(=O)C(c1cccc(C#N)c1)N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C18H20N4O2/c1-24-18(23)16(14-5-2-4-13(10-14)11-19)22-9-3-6-15(12-22)17-20-7-8-21-17/h2,4-5,7-8,10,15-16H,3,6,9,12H2,1H3,(H,20,21)
InChIKeyVMEJVALDIXOOLE-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.38
Rot. Bonds4

About methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate

methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate (PubChem CID 75468443) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate
PubChem CID75468443
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Namemethyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate
SMILESCOC(=O)C(c1cccc(C#N)c1)N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C18H20N4O2/c1-24-18(23)16(14-5-2-4-13(10-14)11-19)22-9-3-6-15(12-22)17-20-7-8-21-17/h2,4-5,7-8,10,15-16H,3,6,9,12H2,1H3,(H,20,21)
InChIKeyVMEJVALDIXOOLE-UHFFFAOYSA-N
XLogP2.38
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate?
The IUPAC name of methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate (CID 75468443) is methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate is COC(=O)C(c1cccc(C#N)c1)N1CCCC(c2ncc[nH]2)C1.
What is the InChIKey of methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate?
The InChIKey is VMEJVALDIXOOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-24-18(23)16(14-5-2-4-13(10-14)11-19)22-9-3-6-15(12-22)17-20-7-8-21-17/h2,4-5,7-8,10,15-16H,3,6,9,12H2,1H3,(H,20,21).
What are the key properties of methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate?
methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate has a molecular weight of 324.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate is sourced from PubChem (CID 75468443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).