4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile

C18H25N3O — CID 51082940

IUPAC4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile
SMILESCCN(CC)CC1CCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H25N3O/c1-3-20(4-2)14-16-9-11-21(12-10-16)18(22)17-7-5-15(13-19)6-8-17/h5-8,16H,3-4,9-12,14H2,1-2H3
InChIKeyGLJNOTJNDWSIHZ-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.75
Rot. Bonds5

About 4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile

4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile (PubChem CID 51082940) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile
PubChem CID51082940
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile
SMILESCCN(CC)CC1CCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H25N3O/c1-3-20(4-2)14-16-9-11-21(12-10-16)18(22)17-7-5-15(13-19)6-8-17/h5-8,16H,3-4,9-12,14H2,1-2H3
InChIKeyGLJNOTJNDWSIHZ-UHFFFAOYSA-N
XLogP2.75
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid
CID 141379176
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 129400968
[4-(diethylaminomethyl)piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 51082943
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317
4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
CID 148782489
4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile
CID 121162572
(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane
CID 142516094
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 9021763
4-[[6-(4-cyanophenoxy)-4-(4-ethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile
CID 90984394

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile (CID 51082940) is 4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile is CCN(CC)CC1CCN(C(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is GLJNOTJNDWSIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-3-20(4-2)14-16-9-11-21(12-10-16)18(22)17-7-5-15(13-19)6-8-17/h5-8,16H,3-4,9-12,14H2,1-2H3.
What are the key properties of 4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile?
4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile has a molecular weight of 299.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 51082940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).