2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile

C18H20N4O2 — CID 95313073

IUPAC2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCC(=O)N2CCC[C@@H](n3ccnc3)C2)cc1
InChIInChI=1S/C18H20N4O2/c19-8-7-15-3-5-17(6-4-15)24-13-18(23)21-10-1-2-16(12-21)22-11-9-20-14-22/h3-6,9,11,14,16H,1-2,7,10,12-13H2/t16-/m1/s1
InChIKeyDEZOSFNQVGXSRP-MRXNPFEDSA-N
MW324.38 g/mol
LogP2.19
Rot. Bonds5

About 2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile

2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile (PubChem CID 95313073) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
PubChem CID95313073
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCC(=O)N2CCC[C@@H](n3ccnc3)C2)cc1
InChIInChI=1S/C18H20N4O2/c19-8-7-15-3-5-17(6-4-15)24-13-18(23)21-10-1-2-16(12-21)22-11-9-20-14-22/h3-6,9,11,14,16H,1-2,7,10,12-13H2/t16-/m1/s1
InChIKeyDEZOSFNQVGXSRP-MRXNPFEDSA-N
XLogP2.19
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenyl)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]ethanone
CID 95313849
(3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide
CID 97348821
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 95346883
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 95341948
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 95313726
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 95317069
[(3S)-3-imidazol-1-ylpiperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 95340983
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 95314197
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-indol-1-ylethanone
CID 95341515
4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 95303871
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 95345962
2-[(1R)-cyclopent-2-en-1-yl]-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]ethanone
CID 95349938

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile (CID 95313073) is 2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile is N#CCc1ccc(OCC(=O)N2CCC[C@@H](n3ccnc3)C2)cc1.
What is the InChIKey of 2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
The InChIKey is DEZOSFNQVGXSRP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N4O2/c19-8-7-15-3-5-17(6-4-15)24-13-18(23)21-10-1-2-16(12-21)22-11-9-20-14-22/h3-6,9,11,14,16H,1-2,7,10,12-13H2/t16-/m1/s1.
What are the key properties of 2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile has a molecular weight of 324.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile is sourced from PubChem (CID 95313073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).