N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide

C16H22N3O3+ — CID 6987599

IUPACN-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide
SMILESCOc1cc(C#N)c(NC(=O)C[NH+]2CCCCC2)cc1OC
InChIInChI=1S/C16H21N3O3/c1-21-14-8-12(10-17)13(9-15(14)22-2)18-16(20)11-19-6-4-3-5-7-19/h8-9H,3-7,11H2,1-2H3,(H,18,20)/p+1
InChIKeyOENBQEAAMUJGIB-UHFFFAOYSA-O
MW304.37 g/mol
LogP0.58
Rot. Bonds5

About N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide

N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide (PubChem CID 6987599) has the molecular formula C16H22N3O3+ and a molecular weight of 304.37 g/mol. Its IUPAC name is N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide
PubChem CID6987599
Molecular FormulaC16H22N3O3+
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC NameN-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide
SMILESCOc1cc(C#N)c(NC(=O)C[NH+]2CCCCC2)cc1OC
InChIInChI=1S/C16H21N3O3/c1-21-14-8-12(10-17)13(9-15(14)22-2)18-16(20)11-19-6-4-3-5-7-19/h8-9H,3-7,11H2,1-2H3,(H,18,20)/p+1
InChIKeyOENBQEAAMUJGIB-UHFFFAOYSA-O
XLogP0.58
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2,5-dimethoxy-4-[(2-piperidin-1-ium-1-ylacetyl)amino]phenyl]-2,2-dimethylpropanamide
CID 7141209
2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8025227
N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide
CID 7306321
N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3S)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide
CID 7306323
2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2655327
2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8896042
N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8721004
dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 8583512
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831
2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583684
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
4-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 8583822

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide?
The IUPAC name of N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide (CID 6987599) is N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide?
The canonical SMILES for N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide is COc1cc(C#N)c(NC(=O)C[NH+]2CCCCC2)cc1OC.
What is the InChIKey of N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide?
The InChIKey is OENBQEAAMUJGIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N3O3/c1-21-14-8-12(10-17)13(9-15(14)22-2)18-16(20)11-19-6-4-3-5-7-19/h8-9H,3-7,11H2,1-2H3,(H,18,20)/p+1.
What are the key properties of N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide?
N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide has a molecular weight of 304.37 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide is sourced from PubChem (CID 6987599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).