3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile

C17H20N2O2 — CID 175985768

IUPAC3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile
SMILESCC1(C)CCN(C(=O)c2ccc(C(=O)CC#N)cc2)CC1
InChIInChI=1S/C17H20N2O2/c1-17(2)8-11-19(12-9-17)16(21)14-5-3-13(4-6-14)15(20)7-10-18/h3-6H,7-9,11-12H2,1-2H3
InChIKeyHRQRKQIFEIABLW-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.05
Rot. Bonds3

About 3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile

3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile (PubChem CID 175985768) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile
PubChem CID175985768
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile
SMILESCC1(C)CCN(C(=O)c2ccc(C(=O)CC#N)cc2)CC1
InChIInChI=1S/C17H20N2O2/c1-17(2)8-11-19(12-9-17)16(21)14-5-3-13(4-6-14)15(20)7-10-18/h3-6H,7-9,11-12H2,1-2H3
InChIKeyHRQRKQIFEIABLW-UHFFFAOYSA-N
XLogP3.05
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile
CID 170943865
(4,4-dimethylpiperidin-1-yl)-pyridin-4-ylmethanone
CID 110738617
(4-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849
[4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
CID 65281832
(4-ethyl-4-methylpiperidin-1-yl)-(4-iodophenyl)methanone
CID 55137830
(4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone
CID 107028906
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930858
1-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]cyclopentane-1-carbonitrile
CID 33168655
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
CID 120807183
2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile
CID 62646440
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 107160093
(4-tert-butylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706809

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile (CID 175985768) is 3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile is CC1(C)CCN(C(=O)c2ccc(C(=O)CC#N)cc2)CC1.
What is the InChIKey of 3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile?
The InChIKey is HRQRKQIFEIABLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2)8-11-19(12-9-17)16(21)14-5-3-13(4-6-14)15(20)7-10-18/h3-6H,7-9,11-12H2,1-2H3.
What are the key properties of 3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile?
3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile has a molecular weight of 284.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 175985768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).