4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid

C16H19N3O3 — CID 141379176

IUPAC4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid
SMILESCN(CC1CCN(C(=O)O)CC1)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H19N3O3/c1-18(11-13-6-8-19(9-7-13)16(21)22)15(20)14-4-2-12(10-17)3-5-14/h2-5,13H,6-9,11H2,1H3,(H,21,22)
InChIKeyKIPWXGTXWHIUFT-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.02
Rot. Bonds3

About 4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid

4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid (PubChem CID 141379176) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid
PubChem CID141379176
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid
SMILESCN(CC1CCN(C(=O)O)CC1)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H19N3O3/c1-18(11-13-6-8-19(9-7-13)16(21)22)15(20)14-4-2-12(10-17)3-5-14/h2-5,13H,6-9,11H2,1H3,(H,21,22)
InChIKeyKIPWXGTXWHIUFT-UHFFFAOYSA-N
XLogP2.02
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile
CID 51082940
4-fluoro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 63236434
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile
CID 63274146
4-[[4-[4-(dimethylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 141216978
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 63373062
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide
CID 71276800
4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]benzamide
CID 128997530
4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 129400968
(3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid
CID 146461396
4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 123896887

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid (CID 141379176) is 4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid is CN(CC1CCN(C(=O)O)CC1)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid?
The InChIKey is KIPWXGTXWHIUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-18(11-13-6-8-19(9-7-13)16(21)22)15(20)14-4-2-12(10-17)3-5-14/h2-5,13H,6-9,11H2,1H3,(H,21,22).
What are the key properties of 4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid?
4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141379176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).