N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide

C17H17ClN3O+ — CID 8877420

IUPACN-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
SMILESCCCc1cc[n+](CC(=O)Nc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C17H16ClN3O/c1-2-3-13-6-8-21(9-7-13)12-17(22)20-15-5-4-14(11-19)16(18)10-15/h4-10H,2-3,12H2,1H3/p+1
InChIKeySGURNHLRONDFJB-UHFFFAOYSA-O
MW314.80 g/mol
LogP3.09
Rot. Bonds5

About N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide

N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide (PubChem CID 8877420) has the molecular formula C17H17ClN3O+ and a molecular weight of 314.80 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
PubChem CID8877420
Molecular FormulaC17H17ClN3O+
Molecular Weight314.80 g/mol
Exact Mass314.11
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
SMILESCCCc1cc[n+](CC(=O)Nc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C17H16ClN3O/c1-2-3-13-6-8-21(9-7-13)12-17(22)20-15-5-4-14(11-19)16(18)10-15/h4-10H,2-3,12H2,1H3/p+1
InChIKeySGURNHLRONDFJB-UHFFFAOYSA-O
XLogP3.09
TPSA56.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide 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

1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
N-(3-methoxyphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
CID 8877598
N-(3-chloro-4-cyanophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 2448530
N-(3-chloro-4-cyanophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80741182
N-(4-phenyldiazenylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
CID 8877264
2-(butan-2-ylamino)-N-(3-chloro-4-cyanophenyl)acetamide
CID 54918086
2-[butyl(2-hydroxyethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide
CID 60689275
[2-(tert-butylamino)-2-oxoethyl]-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylazanium
CID 8018484
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium
CID 8692666
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
N-(3,4-dichlorophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878083
N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
CID 144704139

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide (CID 8877420) is N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide is CCCc1cc[n+](CC(=O)Nc2ccc(C#N)c(Cl)c2)cc1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide?
The InChIKey is SGURNHLRONDFJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16ClN3O/c1-2-3-13-6-8-21(9-7-13)12-17(22)20-15-5-4-14(11-19)16(18)10-15/h4-10H,2-3,12H2,1H3/p+1.
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide?
N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide has a molecular weight of 314.80 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8877420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).